2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid

C15H11BrN2O2 — CID 82703669

IUPAC2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(Br)cc2C#N)c(C(=O)O)c1
InChIInChI=1S/C15H11BrN2O2/c1-9-2-4-14(12(6-9)15(19)20)18-13-5-3-11(16)7-10(13)8-17/h2-7,18H,1H3,(H,19,20)
InChIKeyPUNAYPSVCIQJPS-UHFFFAOYSA-N
MW331.17 g/mol
LogP4.07
Rot. Bonds3

About 2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid

2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid (PubChem CID 82703669) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
PubChem CID82703669
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(Br)cc2C#N)c(C(=O)O)c1
InChIInChI=1S/C15H11BrN2O2/c1-9-2-4-14(12(6-9)15(19)20)18-13-5-3-11(16)7-10(13)8-17/h2-7,18H,1H3,(H,19,20)
InChIKeyPUNAYPSVCIQJPS-UHFFFAOYSA-N
XLogP4.07
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-cyanoanilino)-4-methylbenzoic acid
CID 82704272
2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid
CID 82704123
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid
CID 81292658
2-(2,5-dibromoanilino)-5-methylbenzonitrile
CID 114016820
2-(4-bromo-2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 82695182
2-cyano-5-methylbenzoic acid
CID 66570727
2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid
CID 107791139
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649
5-bromo-2-(2,4-dibromoanilino)benzoic acid
CID 12925320
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid?
The IUPAC name of 2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid (CID 82703669) is 2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid?
The canonical SMILES for 2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid is Cc1ccc(Nc2ccc(Br)cc2C#N)c(C(=O)O)c1.
What is the InChIKey of 2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid?
The InChIKey is PUNAYPSVCIQJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-9-2-4-14(12(6-9)15(19)20)18-13-5-3-11(16)7-10(13)8-17/h2-7,18H,1H3,(H,19,20).
What are the key properties of 2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid?
2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid has a molecular weight of 331.17 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid is sourced from PubChem (CID 82703669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).