5-Bromo-4-[2-(dimethylamino)ethenyl]-2-methoxy-3-nitropyridine

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CAS
917918-81-1
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Purity
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Catalog Number

ACM917918811

Product Name

5-Bromo-4-[2-(dimethylamino)ethenyl]-2-methoxy-3-nitropyridine

Structure

Structure

CAS

917918-81-1

Category

Heterocyclic Organic Compound

Synonyms

2-(5-Bromo-2-methoxy-3-nitro-4-pyridinyl)-N,N-dimethyl-ethenamine

IUPAC Name

2-(5-bromo-2-methoxy-3-nitropyridin-4-yl)-N,N-dimethylethenamine

Molecular Weight

301.14

Molecular Formula

C₁₁H₁₃BrN₂O₃

Canonical SMILES

CN(C)C=CC1=C(C(=NC=C1Br)OC)[N+](=O)[O-]

InChI Key

BNKMXMCVPWPRMR-UHFFFAOYSA-N

Boiling Point

392.2±42.0 °C (760 mmHg)

Density

1.514±0.06 g/cm³ (20 °C, 760 mmHg)

Appearance

Red Solid

Exact Mass

301.00600

H-Bond Acceptor

5

H-Bond Donor

0

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of the compound?

The molecular formula of the compound is C10H12BrN3O3.

What are the synonyms for the compound?

The synonyms for the compound are:
917918-81-1
5-Bromo-4-[2-(dimethylamino)ethenyl]-2-methoxy-3-nitropyridine
2-(5-Bromo-2-methoxy-3-nitropyridin-4-yl)-N,N-dimethylethenamine
Ethenamine, 2-(5-bromo-2-methoxy-3-nitro-4-pyridinyl)-N,N-dimethyl-
(E)-2-(5-bromo-2-methoxy-3-nitropyridin-4-yl)-N,N-dimethylethenamine

What is the molecular weight of the compound?

The molecular weight of the compound is 302.12 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is (E)-2-(5-bromo-2-methoxy-3-nitropyridin-4-yl)-N,N-dimethylethenamine.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C10H12BrN3O3/c1-13(2)5-4-7-8(11)6-12-10(17-3)9(7)14(15)16/h4-6H,1-3H3/b5-4+.

What is the InChIKey of the compound?

The InChIKey of the compound is BNKMXMCVPWPRMR-SNAWJCMRSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CN(C)C=CC1=C(C(=NC=C1Br)OC)[N+](=O)[O-].

What is the isomeric SMILES of the compound?

The isomeric SMILES of the compound is CN(C)/C=C/C1=C(C(=NC=C1Br)OC)[N+](=O)[O-].

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 2.2.

How many hydrogen bond acceptors does the compound have?

The compound has 5 hydrogen bond acceptors.

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