4-cyano-2-(methylamino)benzoic acid

C9H8N2O2 — CID 130869011

IUPAC4-cyano-2-(methylamino)benzoic acid
SMILESCNc1cc(C#N)ccc1C(=O)O
InChIInChI=1S/C9H8N2O2/c1-11-8-4-6(5-10)2-3-7(8)9(12)13/h2-4,11H,1H3,(H,12,13)
InChIKeyWOLYZESKTFNCNU-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.30
Rot. Bonds2

About 4-cyano-2-(methylamino)benzoic acid

4-cyano-2-(methylamino)benzoic acid (PubChem CID 130869011) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-cyano-2-(methylamino)benzoic acid.

Molecular Properties

Compound Name4-cyano-2-(methylamino)benzoic acid
PubChem CID130869011
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name4-cyano-2-(methylamino)benzoic acid
SMILESCNc1cc(C#N)ccc1C(=O)O
InChIInChI=1S/C9H8N2O2/c1-11-8-4-6(5-10)2-3-7(8)9(12)13/h2-4,11H,1H3,(H,12,13)
InChIKeyWOLYZESKTFNCNU-UHFFFAOYSA-N
XLogP1.30
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-cyano-2-(methylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid
CID 155374150
4-cyano-2-(methylamino)benzenecarboximidoyl iodide
CID 126606072
4-cyano-2-iodobenzoic acid
CID 53404296
4-bromo-2-(methylamino)benzoic acid
CID 13384102
3-methyl-4-(methylamino)benzonitrile
CID 23343732
4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid
CID 155452568
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
2-benzyl-4-cyanobenzoic acid
CID 174901018
5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
CID 142865284
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
5-cyano-2-[methyl(sulfanyl)amino]benzoic acid
CID 142166276

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(methylamino)benzoic acid?
The IUPAC name of 4-cyano-2-(methylamino)benzoic acid (CID 130869011) is 4-cyano-2-(methylamino)benzoic acid.
What is the SMILES notation for 4-cyano-2-(methylamino)benzoic acid?
The canonical SMILES for 4-cyano-2-(methylamino)benzoic acid is CNc1cc(C#N)ccc1C(=O)O.
What is the InChIKey of 4-cyano-2-(methylamino)benzoic acid?
The InChIKey is WOLYZESKTFNCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-11-8-4-6(5-10)2-3-7(8)9(12)13/h2-4,11H,1H3,(H,12,13).
What are the key properties of 4-cyano-2-(methylamino)benzoic acid?
4-cyano-2-(methylamino)benzoic acid has a molecular weight of 176.17 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(methylamino)benzoic acid is sourced from PubChem (CID 130869011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).