4-(5-chloro-2-cyano-N-methylanilino)benzoic acid

C15H11ClN2O2 — CID 104698419

IUPAC4-(5-chloro-2-cyano-N-methylanilino)benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1cc(Cl)ccc1C#N
InChIInChI=1S/C15H11ClN2O2/c1-18(13-6-3-10(4-7-13)15(19)20)14-8-12(16)5-2-11(14)9-17/h2-8H,1H3,(H,19,20)
InChIKeyLJUCBPBSEVNRDY-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.68
Rot. Bonds3

About 4-(5-chloro-2-cyano-N-methylanilino)benzoic acid

4-(5-chloro-2-cyano-N-methylanilino)benzoic acid (PubChem CID 104698419) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 4-(5-chloro-2-cyano-N-methylanilino)benzoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-cyano-N-methylanilino)benzoic acid
PubChem CID104698419
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name4-(5-chloro-2-cyano-N-methylanilino)benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1cc(Cl)ccc1C#N
InChIInChI=1S/C15H11ClN2O2/c1-18(13-6-3-10(4-7-13)15(19)20)14-8-12(16)5-2-11(14)9-17/h2-8H,1H3,(H,19,20)
InChIKeyLJUCBPBSEVNRDY-UHFFFAOYSA-N
XLogP3.68
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile
CID 63093755
5-chloro-2-(N,4-dimethylanilino)benzonitrile
CID 63511822
2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083105
4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid
CID 107056589
2-(5-chloro-2-cyano-N-ethylanilino)-N,N-dimethylacetamide
CID 55181966
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834
4-(3-chloro-N,4-dimethylanilino)benzoic acid
CID 150399122
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146
4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750
3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
CID 63094075

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-cyano-N-methylanilino)benzoic acid?
The IUPAC name of 4-(5-chloro-2-cyano-N-methylanilino)benzoic acid (CID 104698419) is 4-(5-chloro-2-cyano-N-methylanilino)benzoic acid.
What is the SMILES notation for 4-(5-chloro-2-cyano-N-methylanilino)benzoic acid?
The canonical SMILES for 4-(5-chloro-2-cyano-N-methylanilino)benzoic acid is CN(c1ccc(C(=O)O)cc1)c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-(5-chloro-2-cyano-N-methylanilino)benzoic acid?
The InChIKey is LJUCBPBSEVNRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c1-18(13-6-3-10(4-7-13)15(19)20)14-8-12(16)5-2-11(14)9-17/h2-8H,1H3,(H,19,20).
What are the key properties of 4-(5-chloro-2-cyano-N-methylanilino)benzoic acid?
4-(5-chloro-2-cyano-N-methylanilino)benzoic acid has a molecular weight of 286.72 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-cyano-N-methylanilino)benzoic acid is sourced from PubChem (CID 104698419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).