2-benzyl-4-cyanobenzoic acid

C15H11NO2 — CID 174901018

IUPAC2-benzyl-4-cyanobenzoic acid
SMILESN#Cc1ccc(C(=O)O)c(Cc2ccccc2)c1
InChIInChI=1S/C15H11NO2/c16-10-12-6-7-14(15(17)18)13(9-12)8-11-4-2-1-3-5-11/h1-7,9H,8H2,(H,17,18)
InChIKeyHOZSTGXMXBABKE-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.85
Rot. Bonds3

About 2-benzyl-4-cyanobenzoic acid

2-benzyl-4-cyanobenzoic acid (PubChem CID 174901018) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-benzyl-4-cyanobenzoic acid.

Molecular Properties

Compound Name2-benzyl-4-cyanobenzoic acid
PubChem CID174901018
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name2-benzyl-4-cyanobenzoic acid
SMILESN#Cc1ccc(C(=O)O)c(Cc2ccccc2)c1
InChIInChI=1S/C15H11NO2/c16-10-12-6-7-14(15(17)18)13(9-12)8-11-4-2-1-3-5-11/h1-7,9H,8H2,(H,17,18)
InChIKeyHOZSTGXMXBABKE-UHFFFAOYSA-N
XLogP2.85
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-cyanobenzoic acid?
The IUPAC name of 2-benzyl-4-cyanobenzoic acid (CID 174901018) is 2-benzyl-4-cyanobenzoic acid.
What is the SMILES notation for 2-benzyl-4-cyanobenzoic acid?
The canonical SMILES for 2-benzyl-4-cyanobenzoic acid is N#Cc1ccc(C(=O)O)c(Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-4-cyanobenzoic acid?
The InChIKey is HOZSTGXMXBABKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c16-10-12-6-7-14(15(17)18)13(9-12)8-11-4-2-1-3-5-11/h1-7,9H,8H2,(H,17,18).
What are the key properties of 2-benzyl-4-cyanobenzoic acid?
2-benzyl-4-cyanobenzoic acid has a molecular weight of 237.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-cyanobenzoic acid is sourced from PubChem (CID 174901018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).