3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid

C15H10ClNO2 — CID 53227174

IUPAC3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C15H10ClNO2/c1-9-12(3-2-4-13(9)15(18)19)10-5-6-14(16)11(7-10)8-17/h2-7H,1H3,(H,18,19)
InChIKeyMRUGSYNQWHCZSL-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.89
Rot. Bonds2

About 3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid

3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid (PubChem CID 53227174) has the molecular formula C15H10ClNO2 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid
PubChem CID53227174
Molecular FormulaC15H10ClNO2
Molecular Weight271.70 g/mol
Exact Mass271.04
IUPAC Name3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C15H10ClNO2/c1-9-12(3-2-4-13(9)15(18)19)10-5-6-14(16)11(7-10)8-17/h2-7H,1H3,(H,18,19)
InChIKeyMRUGSYNQWHCZSL-UHFFFAOYSA-N
XLogP3.89
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-(4-chloro-3-cyanophenyl)benzoic acid
CID 53227197
3-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218380
5-(2-chlorophenyl)-2-cyanobenzoic acid
CID 174620913
4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
3-(3-hydroxyphenyl)-2-methylbenzoic acid
CID 53224960
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
3-(3-carboxy-2-methylphenyl)-4-chlorophenolate
CID 86307301
3-(2,3-dichlorophenyl)-2-methylbenzoic acid
CID 53227646
2-chloro-5-(3-cyano-4-hydroxyphenyl)benzoic acid
CID 53220181
2-chloro-4-(3-fluoro-2-methylphenyl)benzoic acid
CID 53225530
3-(4-chloro-3-fluorophenyl)-2-methylbenzamide
CID 67230127

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid?
The IUPAC name of 3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid (CID 53227174) is 3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(Cl)c(C#N)c1.
What is the InChIKey of 3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid?
The InChIKey is MRUGSYNQWHCZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2/c1-9-12(3-2-4-13(9)15(18)19)10-5-6-14(16)11(7-10)8-17/h2-7H,1H3,(H,18,19).
What are the key properties of 3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid?
3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid has a molecular weight of 271.70 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid is sourced from PubChem (CID 53227174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).