3-cyano-4-(methylamino)benzoic acid

C9H8N2O2 — CID 131012409

IUPAC3-cyano-4-(methylamino)benzoic acid
SMILESCNc1ccc(C(=O)O)cc1C#N
InChIInChI=1S/C9H8N2O2/c1-11-8-3-2-6(9(12)13)4-7(8)5-10/h2-4,11H,1H3,(H,12,13)
InChIKeyJGYVFINIPQQZFU-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.30
Rot. Bonds2

About 3-cyano-4-(methylamino)benzoic acid

3-cyano-4-(methylamino)benzoic acid (PubChem CID 131012409) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-cyano-4-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-cyano-4-(methylamino)benzoic acid
PubChem CID131012409
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-cyano-4-(methylamino)benzoic acid
SMILESCNc1ccc(C(=O)O)cc1C#N
InChIInChI=1S/C9H8N2O2/c1-11-8-3-2-6(9(12)13)4-7(8)5-10/h2-4,11H,1H3,(H,12,13)
InChIKeyJGYVFINIPQQZFU-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

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Related Compounds

3-cyano-4-methylbenzoic acid
CID 10012188
ethane;4-(methylamino)-3-sulfanylbenzoic acid
CID 143465349
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
CID 82015745
ethane;3-ethenyl-4-(methylamino)benzoic acid
CID 145311632
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
3-cyclopropyl-4-(methylamino)benzoic acid
CID 176970275
3-(2-cyano-4-methylanilino)benzoic acid
CID 107926588
4-cyanonaphthalene-2,6-dicarboxylic acid
CID 132573257
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
CID 57478924
4-cyano-2-(methylamino)benzoic acid
CID 130869011

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(methylamino)benzoic acid?
The IUPAC name of 3-cyano-4-(methylamino)benzoic acid (CID 131012409) is 3-cyano-4-(methylamino)benzoic acid.
What is the SMILES notation for 3-cyano-4-(methylamino)benzoic acid?
The canonical SMILES for 3-cyano-4-(methylamino)benzoic acid is CNc1ccc(C(=O)O)cc1C#N.
What is the InChIKey of 3-cyano-4-(methylamino)benzoic acid?
The InChIKey is JGYVFINIPQQZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-11-8-3-2-6(9(12)13)4-7(8)5-10/h2-4,11H,1H3,(H,12,13).
What are the key properties of 3-cyano-4-(methylamino)benzoic acid?
3-cyano-4-(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 3-cyano-4-(methylamino)benzoic acid is sourced from PubChem (CID 131012409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).