2-(2-benzoyl-4-cyanophenyl)acetic acid

C16H11NO3 — CID 91883970

IUPAC2-(2-benzoyl-4-cyanophenyl)acetic acid
SMILESN#Cc1ccc(CC(=O)O)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C16H11NO3/c17-10-11-6-7-13(9-15(18)19)14(8-11)16(20)12-4-2-1-3-5-12/h1-8H,9H2,(H,18,19)
InChIKeySTKBQJDSZVNPCD-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.42
Rot. Bonds4

About 2-(2-benzoyl-4-cyanophenyl)acetic acid

2-(2-benzoyl-4-cyanophenyl)acetic acid (PubChem CID 91883970) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(2-benzoyl-4-cyanophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-benzoyl-4-cyanophenyl)acetic acid
PubChem CID91883970
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name2-(2-benzoyl-4-cyanophenyl)acetic acid
SMILESN#Cc1ccc(CC(=O)O)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C16H11NO3/c17-10-11-6-7-13(9-15(18)19)14(8-11)16(20)12-4-2-1-3-5-12/h1-8H,9H2,(H,18,19)
InChIKeySTKBQJDSZVNPCD-UHFFFAOYSA-N
XLogP2.42
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzoyl-4-bromobenzonitrile
CID 91883965
3-benzoyl-4-fluorobenzonitrile
CID 83393087
2-(3-benzoyl-4-cyanophenyl)acetic acid
CID 91883994
S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate
CID 15718519
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile
CID 51111662
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
2-benzyl-4-cyanobenzoic acid
CID 174901018
2-(6-cyano-1H-benzimidazol-2-yl)acetic acid
CID 22002129
6,7-dibenzoylnaphthalene-2,3-dicarbonitrile
CID 44556911
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
5-cyano-2-formylbenzoic acid
CID 130827836

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-4-cyanophenyl)acetic acid?
The IUPAC name of 2-(2-benzoyl-4-cyanophenyl)acetic acid (CID 91883970) is 2-(2-benzoyl-4-cyanophenyl)acetic acid.
What is the SMILES notation for 2-(2-benzoyl-4-cyanophenyl)acetic acid?
The canonical SMILES for 2-(2-benzoyl-4-cyanophenyl)acetic acid is N#Cc1ccc(CC(=O)O)c(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(2-benzoyl-4-cyanophenyl)acetic acid?
The InChIKey is STKBQJDSZVNPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c17-10-11-6-7-13(9-15(18)19)14(8-11)16(20)12-4-2-1-3-5-12/h1-8H,9H2,(H,18,19).
What are the key properties of 2-(2-benzoyl-4-cyanophenyl)acetic acid?
2-(2-benzoyl-4-cyanophenyl)acetic acid has a molecular weight of 265.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-4-cyanophenyl)acetic acid is sourced from PubChem (CID 91883970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).