3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid

C15H11ClN2O2 — CID 62502243

IUPAC3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
SMILESN#Cc1c(Cl)cccc1NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H11ClN2O2/c16-13-5-2-6-14(12(13)8-17)18-9-10-3-1-4-11(7-10)15(19)20/h1-7,18H,9H2,(H,19,20)
InChIKeyWALHWOFPDQUMFU-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.52
Rot. Bonds4

About 3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid

3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid (PubChem CID 62502243) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
PubChem CID62502243
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
SMILESN#Cc1c(Cl)cccc1NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H11ClN2O2/c16-13-5-2-6-14(12(13)8-17)18-9-10-3-1-4-11(7-10)15(19)20/h1-7,18H,9H2,(H,19,20)
InChIKeyWALHWOFPDQUMFU-UHFFFAOYSA-N
XLogP3.52
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 62500403
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
2-chloro-6-[(3-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 62539428
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
5-[(3-chloro-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62503103
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
CID 63757309

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid?
The IUPAC name of 3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid (CID 62502243) is 3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid is N#Cc1c(Cl)cccc1NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid?
The InChIKey is WALHWOFPDQUMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-13-5-2-6-14(12(13)8-17)18-9-10-3-1-4-11(7-10)15(19)20/h1-7,18H,9H2,(H,19,20).
What are the key properties of 3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid?
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid has a molecular weight of 286.72 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid is sourced from PubChem (CID 62502243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).