3-(2-cyano-4-methylanilino)benzoic acid

C15H12N2O2 — CID 107926588

IUPAC3-(2-cyano-4-methylanilino)benzoic acid
SMILESCc1ccc(Nc2cccc(C(=O)O)c2)c(C#N)c1
InChIInChI=1S/C15H12N2O2/c1-10-5-6-14(12(7-10)9-16)17-13-4-2-3-11(8-13)15(18)19/h2-8,17H,1H3,(H,18,19)
InChIKeyULGZBXJDNMLZHR-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.31
Rot. Bonds3

About 3-(2-cyano-4-methylanilino)benzoic acid

3-(2-cyano-4-methylanilino)benzoic acid (PubChem CID 107926588) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(2-cyano-4-methylanilino)benzoic acid.

Molecular Properties

Compound Name3-(2-cyano-4-methylanilino)benzoic acid
PubChem CID107926588
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name3-(2-cyano-4-methylanilino)benzoic acid
SMILESCc1ccc(Nc2cccc(C(=O)O)c2)c(C#N)c1
InChIInChI=1S/C15H12N2O2/c1-10-5-6-14(12(7-10)9-16)17-13-4-2-3-11(8-13)15(18)19/h2-8,17H,1H3,(H,18,19)
InChIKeyULGZBXJDNMLZHR-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-iodoanilino)-5-methylbenzonitrile
CID 114016786
3-(2-cyano-6-methylanilino)benzoic acid
CID 107106027
2-(3,5-dimethylanilino)-5-methylbenzonitrile
CID 107926938
2-(3,4-dimethylanilino)-5-methylbenzonitrile
CID 107926959
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
CID 82703669
N-[3-(4-bromo-2-cyanoanilino)phenyl]acetamide
CID 114890421
2-(4-ethylanilino)-5-methylbenzonitrile
CID 114016768
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816304
3-[(2,5-dimethylphenyl)carbamoylamino]benzoic acid
CID 61193250
2-(4-bromo-2-cyanoanilino)-4-methylbenzoic acid
CID 82704272

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylanilino)benzoic acid?
The IUPAC name of 3-(2-cyano-4-methylanilino)benzoic acid (CID 107926588) is 3-(2-cyano-4-methylanilino)benzoic acid.
What is the SMILES notation for 3-(2-cyano-4-methylanilino)benzoic acid?
The canonical SMILES for 3-(2-cyano-4-methylanilino)benzoic acid is Cc1ccc(Nc2cccc(C(=O)O)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylanilino)benzoic acid?
The InChIKey is ULGZBXJDNMLZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-10-5-6-14(12(7-10)9-16)17-13-4-2-3-11(8-13)15(18)19/h2-8,17H,1H3,(H,18,19).
What are the key properties of 3-(2-cyano-4-methylanilino)benzoic acid?
3-(2-cyano-4-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-4-methylanilino)benzoic acid is sourced from PubChem (CID 107926588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).