What is the molecular formula of the compound?
The molecular formula is C12H11BrN2O.
What are the synonyms for the compound?
The synonyms for the compound are 2-(4-Bromobenzoyl)-3-(dimethylamino)acrylonitrile, 52200-18-7, 3-(Dimethylamino)-2-(4-bromobenzoyl)acrylonitrile, and more.
What is the molecular weight of the compound?
The molecular weight is 279.13 g/mol.
When was the compound created and modified?
The compound was created on December 5, 2007, and last modified on December 2, 2023.
What is the IUPAC name of the compound?
The IUPAC name is (E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile.
What is the InChI of the compound?
The InChI is InChI=1S/C12H11BrN2O/c1-15(2)8-10(7-14)12(16)9-3-5-11(13)6-4-9/h3-6,8H,1-2H3/b10-8+.
What is the InChIKey of the compound?
The InChIKey is HFPTXOGUUFRBIN-CSKARUKUSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is CN(C)C=C(C#N)C(=O)C1=CC=C(C=C1)Br.
What are the computed properties of the compound?
The computed properties include molecular weight, XLogP3-AA, hydrogen bond donor count, hydrogen bond acceptor count, rotatable bond count, exact mass, monoisotopic mass, topological polar surface area, heavy atom count, formal charge, complexity, isotope atom count, defined atom stereocenter count, undefined atom stereocenter count, defined bond stereocenter count, undefined bond stereocenter count, covalently-bonded unit count, and whether the compound is canonicalized.
Is the compound canonicalized?
Yes, the compound is canonicalized.