5-chloro-2-(2-cyano-3-methylanilino)benzoic acid

C15H11ClN2O2 — CID 107799308

IUPAC5-chloro-2-(2-cyano-3-methylanilino)benzoic acid
SMILESCc1cccc(Nc2ccc(Cl)cc2C(=O)O)c1C#N
InChIInChI=1S/C15H11ClN2O2/c1-9-3-2-4-13(12(9)8-17)18-14-6-5-10(16)7-11(14)15(19)20/h2-7,18H,1H3,(H,19,20)
InChIKeyOKQUJZKMAWZSRN-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.96
Rot. Bonds3

About 5-chloro-2-(2-cyano-3-methylanilino)benzoic acid

5-chloro-2-(2-cyano-3-methylanilino)benzoic acid (PubChem CID 107799308) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 5-chloro-2-(2-cyano-3-methylanilino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2-cyano-3-methylanilino)benzoic acid
PubChem CID107799308
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name5-chloro-2-(2-cyano-3-methylanilino)benzoic acid
SMILESCc1cccc(Nc2ccc(Cl)cc2C(=O)O)c1C#N
InChIInChI=1S/C15H11ClN2O2/c1-9-3-2-4-13(12(9)8-17)18-14-6-5-10(16)7-11(14)15(19)20/h2-7,18H,1H3,(H,19,20)
InChIKeyOKQUJZKMAWZSRN-UHFFFAOYSA-N
XLogP3.96
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(2-cyanoanilino)benzoic acid
CID 63538465
2-amino-3-(2-cyano-3-methylanilino)benzoic acid
CID 107800519
5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid
CID 107800499
5-chloro-2-(2-ethyl-6-methylanilino)benzoic acid
CID 63528499
3-chloro-6-(2-cyano-3-methylanilino)pyridine-2-carboxylic acid
CID 107799280
2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid
CID 82704123
2-(2-bromoanilino)-5-chlorobenzoic acid
CID 55225473
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
4-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 14550445
N-(3-chlorophenyl)-2-(2-cyano-3-methylanilino)acetamide
CID 107804329
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-cyano-3-methylanilino)benzoic acid?
The IUPAC name of 5-chloro-2-(2-cyano-3-methylanilino)benzoic acid (CID 107799308) is 5-chloro-2-(2-cyano-3-methylanilino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(2-cyano-3-methylanilino)benzoic acid?
The canonical SMILES for 5-chloro-2-(2-cyano-3-methylanilino)benzoic acid is Cc1cccc(Nc2ccc(Cl)cc2C(=O)O)c1C#N.
What is the InChIKey of 5-chloro-2-(2-cyano-3-methylanilino)benzoic acid?
The InChIKey is OKQUJZKMAWZSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c1-9-3-2-4-13(12(9)8-17)18-14-6-5-10(16)7-11(14)15(19)20/h2-7,18H,1H3,(H,19,20).
What are the key properties of 5-chloro-2-(2-cyano-3-methylanilino)benzoic acid?
5-chloro-2-(2-cyano-3-methylanilino)benzoic acid has a molecular weight of 286.72 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-cyano-3-methylanilino)benzoic acid is sourced from PubChem (CID 107799308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).