2-[2-[cyano(phenyl)methyl]phenyl]acetic acid

C16H13NO2 — CID 70495221

IUPAC2-[2-[cyano(phenyl)methyl]phenyl]acetic acid
SMILESN#CC(c1ccccc1)c1ccccc1CC(=O)O
InChIInChI=1S/C16H13NO2/c17-11-15(12-6-2-1-3-7-12)14-9-5-4-8-13(14)10-16(18)19/h1-9,15H,10H2,(H,18,19)
InChIKeyNSYZJLBSUZKNCJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.97
Rot. Bonds4

About 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid

2-[2-[cyano(phenyl)methyl]phenyl]acetic acid (PubChem CID 70495221) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[cyano(phenyl)methyl]phenyl]acetic acid
PubChem CID70495221
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name2-[2-[cyano(phenyl)methyl]phenyl]acetic acid
SMILESN#CC(c1ccccc1)c1ccccc1CC(=O)O
InChIInChI=1S/C16H13NO2/c17-11-15(12-6-2-1-3-7-12)14-9-5-4-8-13(14)10-16(18)19/h1-9,15H,10H2,(H,18,19)
InChIKeyNSYZJLBSUZKNCJ-UHFFFAOYSA-N
XLogP2.97
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(dihydroxymethyl)phenyl]acetic acid
CID 178118262
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
N-[4-[cyano(phenyl)methyl]phenyl]-2-methylpropanamide
CID 42959795
2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid
CID 70579669
2-[2-amino-3-[hydroxy(phenyl)methyl]phenyl]acetic acid;hydrate
CID 160922205
2-[4-[hydroxy(phenyl)methyl]phenyl]-2-phenylacetonitrile
CID 2764122
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
2-[2-[(1R)-1,2-diaminoethyl]phenyl]acetic acid
CID 66516484
2-cyano-2-(2-ethylphenyl)acetic acid
CID 66922918
(2S)-2-(2-benzoylphenyl)-2-(4-fluorophenyl)acetonitrile
CID 97170461
CID 172781038
CID 172781038
CID 172781001
CID 172781001

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid (CID 70495221) is 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid is N#CC(c1ccccc1)c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid?
The InChIKey is NSYZJLBSUZKNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c17-11-15(12-6-2-1-3-7-12)14-9-5-4-8-13(14)10-16(18)19/h1-9,15H,10H2,(H,18,19).
What are the key properties of 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid?
2-[2-[cyano(phenyl)methyl]phenyl]acetic acid has a molecular weight of 251.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyano(phenyl)methyl]phenyl]acetic acid is sourced from PubChem (CID 70495221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).