3-Iodo-5-nitroindole-1-carboxylic acid tert-butyl ester

CAS
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CAS
914349-32-9
Size
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Purity
96%
Price
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Availability
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Catalog Number

ACM914349329

Product Name

3-Iodo-5-nitroindole-1-carboxylic acid tert-butyl ester

Structure

Structure

CAS

914349-32-9

Category

Heterocyclic Organic Compound

Synonyms

3-IODO-5-NITROINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;3-IODO-5-NITROINDOLE, N-BOC PROTECTED;TERT-BUTYL 3-IODO-5-NITRO-1H-INDOLE-1-CARBOXYLATE

IUPAC Name

tert-butyl 3-iodo-5-nitroindole-1-carboxylate

Molecular Weight

388.16

Molecular Formula

C₁₃H₁₃IN₂O₄

Canonical SMILES

CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)[N+](=O)[O-])I

InChI Key

AHNPSRXYIVESJP-UHFFFAOYSA-N

Exact Mass

387.99200

Hazard Statements

Xi

H-Bond Acceptor

4

H-Bond Donor

0

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of tert-butyl 3-iodo-5-nitroindole-1-carboxylate?

The molecular formula is C13H13IN2O4.

What is the molecular weight of tert-butyl 3-iodo-5-nitroindole-1-carboxylate?

The molecular weight is 388.16 g/mol.

When was tert-butyl 3-iodo-5-nitroindole-1-carboxylate created in PubChem?

It was created on May 30, 2009.

What is the InChI of tert-butyl 3-iodo-5-nitroindole-1-carboxylate?

The InChI is InChI=1S/C13H13IN2O4/c1-13(2,3)20-12(17)15-7-10(14)9-6-8(16(18)19)4-5-11(9)15/h4-7H,1-3H3.

What is the InChIKey of tert-butyl 3-iodo-5-nitroindole-1-carboxylate?

The InChIKey is AHNPSRXYIVESJP-UHFFFAOYSA-N.

How many hydrogen bond acceptors does tert-butyl 3-iodo-5-nitroindole-1-carboxylate have?

It has 4 hydrogen bond acceptors.

What is the topological polar surface area of tert-butyl 3-iodo-5-nitroindole-1-carboxylate?

The topological polar surface area is 77?2.

How many rotatable bond counts are present in tert-butyl 3-iodo-5-nitroindole-1-carboxylate?

There are 2 rotatable bond counts.

Is tert-butyl 3-iodo-5-nitroindole-1-carboxylate a canonicalized compound?

Yes, it is a canonicalized compound.

What is the formal charge of tert-butyl 3-iodo-5-nitroindole-1-carboxylate?

The formal charge is 0.

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