4-(4-cyanoanilino)-3-methylbenzoic acid

C15H12N2O2 — CID 63212717

IUPAC4-(4-cyanoanilino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1ccc(C#N)cc1
InChIInChI=1S/C15H12N2O2/c1-10-8-12(15(18)19)4-7-14(10)17-13-5-2-11(9-16)3-6-13/h2-8,17H,1H3,(H,18,19)
InChIKeyDTCYWDWFCGLJGO-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.31
Rot. Bonds3

About 4-(4-cyanoanilino)-3-methylbenzoic acid

4-(4-cyanoanilino)-3-methylbenzoic acid (PubChem CID 63212717) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(4-cyanoanilino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-cyanoanilino)-3-methylbenzoic acid
PubChem CID63212717
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name4-(4-cyanoanilino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1ccc(C#N)cc1
InChIInChI=1S/C15H12N2O2/c1-10-8-12(15(18)19)4-7-14(10)17-13-5-2-11(9-16)3-6-13/h2-8,17H,1H3,(H,18,19)
InChIKeyDTCYWDWFCGLJGO-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

4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637
4-(2,4-dimethylanilino)benzonitrile
CID 29269980
4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
CID 82015745
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-(3-bromo-4-methylanilino)-3-methylbenzoic acid
CID 63537209
4-(3-ethynylanilino)-3-methylbenzoic acid
CID 63212246
5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
4-(4-fluoroanilino)-3-methylbenzonitrile
CID 54933992
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
1-N-(4-cyanophenyl)-4-N-(2,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049608

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanoanilino)-3-methylbenzoic acid?
The IUPAC name of 4-(4-cyanoanilino)-3-methylbenzoic acid (CID 63212717) is 4-(4-cyanoanilino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-cyanoanilino)-3-methylbenzoic acid?
The canonical SMILES for 4-(4-cyanoanilino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Nc1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanoanilino)-3-methylbenzoic acid?
The InChIKey is DTCYWDWFCGLJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-10-8-12(15(18)19)4-7-14(10)17-13-5-2-11(9-16)3-6-13/h2-8,17H,1H3,(H,18,19).
What are the key properties of 4-(4-cyanoanilino)-3-methylbenzoic acid?
4-(4-cyanoanilino)-3-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 4-(4-cyanoanilino)-3-methylbenzoic acid is sourced from PubChem (CID 63212717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).