2-(3-cyanophenyl)-5-methylbenzoic acid

C15H11NO2 — CID 53225050

IUPAC2-(3-cyanophenyl)-5-methylbenzoic acid
SMILESCc1ccc(-c2cccc(C#N)c2)c(C(=O)O)c1
InChIInChI=1S/C15H11NO2/c1-10-5-6-13(14(7-10)15(17)18)12-4-2-3-11(8-12)9-16/h2-8H,1H3,(H,17,18)
InChIKeyMFYOVBUNTGRZQM-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.23
Rot. Bonds2

About 2-(3-cyanophenyl)-5-methylbenzoic acid

2-(3-cyanophenyl)-5-methylbenzoic acid (PubChem CID 53225050) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-5-methylbenzoic acid
PubChem CID53225050
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name2-(3-cyanophenyl)-5-methylbenzoic acid
SMILESCc1ccc(-c2cccc(C#N)c2)c(C(=O)O)c1
InChIInChI=1S/C15H11NO2/c1-10-5-6-13(14(7-10)15(17)18)12-4-2-3-11(8-12)9-16/h2-8H,1H3,(H,17,18)
InChIKeyMFYOVBUNTGRZQM-UHFFFAOYSA-N
XLogP3.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-5-methylbenzoic acid?
The IUPAC name of 2-(3-cyanophenyl)-5-methylbenzoic acid (CID 53225050) is 2-(3-cyanophenyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-5-methylbenzoic acid?
The canonical SMILES for 2-(3-cyanophenyl)-5-methylbenzoic acid is Cc1ccc(-c2cccc(C#N)c2)c(C(=O)O)c1.
What is the InChIKey of 2-(3-cyanophenyl)-5-methylbenzoic acid?
The InChIKey is MFYOVBUNTGRZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c1-10-5-6-13(14(7-10)15(17)18)12-4-2-3-11(8-12)9-16/h2-8H,1H3,(H,17,18).
What are the key properties of 2-(3-cyanophenyl)-5-methylbenzoic acid?
2-(3-cyanophenyl)-5-methylbenzoic acid has a molecular weight of 237.26 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-5-methylbenzoic acid is sourced from PubChem (CID 53225050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).