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

C15H12N2O2 — CID 63652832

IUPAC5-(4-cyanoanilino)-2-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(C#N)cc2)cc1C(=O)O
InChIInChI=1S/C15H12N2O2/c1-10-2-5-13(8-14(10)15(18)19)17-12-6-3-11(9-16)4-7-12/h2-8,17H,1H3,(H,18,19)
InChIKeyUTFLXVHXDAXHLR-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.31
Rot. Bonds3

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

5-(4-cyanoanilino)-2-methylbenzoic acid (PubChem CID 63652832) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-(4-cyanoanilino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(4-cyanoanilino)-2-methylbenzoic acid
PubChem CID63652832
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name5-(4-cyanoanilino)-2-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(C#N)cc2)cc1C(=O)O
InChIInChI=1S/C15H12N2O2/c1-10-2-5-13(8-14(10)15(18)19)17-12-6-3-11(9-16)4-7-12/h2-8,17H,1H3,(H,18,19)
InChIKeyUTFLXVHXDAXHLR-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

5-[(4-cyano-6-methyl-2-pyridinyl)amino]-2-methylbenzoic acid
CID 114765404
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619
5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid
CID 63674787
5-(4-carbamoyl-3-methylanilino)-2-methylbenzoic acid
CID 81269584
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
2-methyl-5-(2,4,6-trimethylanilino)benzoic acid
CID 155290586
5-(3-acetylanilino)-2-methylbenzoic acid
CID 155290240
4-(4-acetyl-3-aminoanilino)benzonitrile
CID 104528321
5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 22665972
5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride
CID 22667774
N-(3-chloro-4-methylphenyl)-4-(4-cyanoanilino)pyridine-2-carboxamide
CID 109221263
2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanoanilino)-2-methylbenzoic acid?
The IUPAC name of 5-(4-cyanoanilino)-2-methylbenzoic acid (CID 63652832) is 5-(4-cyanoanilino)-2-methylbenzoic acid.
What is the SMILES notation for 5-(4-cyanoanilino)-2-methylbenzoic acid?
The canonical SMILES for 5-(4-cyanoanilino)-2-methylbenzoic acid is Cc1ccc(Nc2ccc(C#N)cc2)cc1C(=O)O.
What is the InChIKey of 5-(4-cyanoanilino)-2-methylbenzoic acid?
The InChIKey is UTFLXVHXDAXHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-10-2-5-13(8-14(10)15(18)19)17-12-6-3-11(9-16)4-7-12/h2-8,17H,1H3,(H,18,19).
What are the key properties of 5-(4-cyanoanilino)-2-methylbenzoic acid?
5-(4-cyanoanilino)-2-methylbenzoic 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 5-(4-cyanoanilino)-2-methylbenzoic acid is sourced from PubChem (CID 63652832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).