4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid

C17H12N2O2 — CID 82140925

IUPAC4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
SMILESN#Cc1cccc(CC(C#N)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H12N2O2/c18-10-13-3-1-2-12(8-13)9-16(11-19)14-4-6-15(7-5-14)17(20)21/h1-8,16H,9H2,(H,20,21)
InChIKeyUZFOJNMTPMDBEM-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.11
Rot. Bonds4

About 4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid

4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid (PubChem CID 82140925) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
PubChem CID82140925
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
SMILESN#Cc1cccc(CC(C#N)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H12N2O2/c18-10-13-3-1-2-12(8-13)9-16(11-19)14-4-6-15(7-5-14)17(20)21/h1-8,16H,9H2,(H,20,21)
InChIKeyUZFOJNMTPMDBEM-UHFFFAOYSA-N
XLogP3.11
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid
CID 82140937
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile
CID 82140928
3-cyanobenzoic acid;silver
CID 88821173
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-(3-cyanophenyl)-2-naphthalen-1-ylpropanoic acid
CID 82140892

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid?
The IUPAC name of 4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid (CID 82140925) is 4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid is N#Cc1cccc(CC(C#N)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid?
The InChIKey is UZFOJNMTPMDBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c18-10-13-3-1-2-12(8-13)9-16(11-19)14-4-6-15(7-5-14)17(20)21/h1-8,16H,9H2,(H,20,21).
What are the key properties of 4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid?
4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid has a molecular weight of 276.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid is sourced from PubChem (CID 82140925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).