3-(2-cyano-6-methylanilino)benzoic acid

C15H12N2O2 — CID 107106027

IUPAC3-(2-cyano-6-methylanilino)benzoic acid
SMILESCc1cccc(C#N)c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H12N2O2/c1-10-4-2-6-12(9-16)14(10)17-13-7-3-5-11(8-13)15(18)19/h2-8,17H,1H3,(H,18,19)
InChIKeyMWWXPUULGJUYRC-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.31
Rot. Bonds3

About 3-(2-cyano-6-methylanilino)benzoic acid

3-(2-cyano-6-methylanilino)benzoic acid (PubChem CID 107106027) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(2-cyano-6-methylanilino)benzoic acid.

Molecular Properties

Compound Name3-(2-cyano-6-methylanilino)benzoic acid
PubChem CID107106027
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name3-(2-cyano-6-methylanilino)benzoic acid
SMILESCc1cccc(C#N)c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H12N2O2/c1-10-4-2-6-12(9-16)14(10)17-13-7-3-5-11(8-13)15(18)19/h2-8,17H,1H3,(H,18,19)
InChIKeyMWWXPUULGJUYRC-UHFFFAOYSA-N
XLogP3.31
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methylanilino)-3-methylbenzonitrile
CID 107106269
3-(2-cyano-4-methylanilino)benzoic acid
CID 107926588
3-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 107106737
2-[3-(dimethylamino)-4-methylanilino]-3-methylbenzonitrile
CID 107107110
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
CID 43238245
3-(2,6-dichloroanilino)benzoic acid
CID 56930861
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile
CID 107107305
3-[(6-cyano-3-pyridinyl)amino]benzoic acid
CID 113320464
5-(2-cyanoanilino)-N-(2,6-dimethylphenyl)pyridine-3-carboxamide
CID 109243164
3-(4-acetylanilino)benzoic acid
CID 11184397
3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
CID 167981446
3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid
CID 702836

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-6-methylanilino)benzoic acid?
The IUPAC name of 3-(2-cyano-6-methylanilino)benzoic acid (CID 107106027) is 3-(2-cyano-6-methylanilino)benzoic acid.
What is the SMILES notation for 3-(2-cyano-6-methylanilino)benzoic acid?
The canonical SMILES for 3-(2-cyano-6-methylanilino)benzoic acid is Cc1cccc(C#N)c1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-cyano-6-methylanilino)benzoic acid?
The InChIKey is MWWXPUULGJUYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-10-4-2-6-12(9-16)14(10)17-13-7-3-5-11(8-13)15(18)19/h2-8,17H,1H3,(H,18,19).
What are the key properties of 3-(2-cyano-6-methylanilino)benzoic acid?
3-(2-cyano-6-methylanilino)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-6-methylanilino)benzoic acid is sourced from PubChem (CID 107106027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).