3-(4-chlorophenyl)-4-cyanobutanoic acid

C11H10ClNO2 — CID 83708650

IUPAC3-(4-chlorophenyl)-4-cyanobutanoic acid
SMILESN#CCC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2/c12-10-3-1-8(2-4-10)9(5-6-13)7-11(14)15/h1-4,9H,5,7H2,(H,14,15)
InChIKeyURIRPLLKZJFKTN-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.81
Rot. Bonds4

About 3-(4-chlorophenyl)-4-cyanobutanoic acid

3-(4-chlorophenyl)-4-cyanobutanoic acid (PubChem CID 83708650) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-cyanobutanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-cyanobutanoic acid
PubChem CID83708650
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name3-(4-chlorophenyl)-4-cyanobutanoic acid
SMILESN#CCC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2/c12-10-3-1-8(2-4-10)9(5-6-13)7-11(14)15/h1-4,9H,5,7H2,(H,14,15)
InChIKeyURIRPLLKZJFKTN-UHFFFAOYSA-N
XLogP2.81
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

sodium;3-(4-chlorophenyl)-4-hydroxybutanoic acid;hydride
CID 132988119
3-(4-chlorophenyl)-5,5-dimethylhexanoic acid
CID 82298975
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170
3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid
CID 170872427
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
(3R)-5-oxo-3-phenylhexanenitrile
CID 134857504
3-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
(3R)-4-azido-3-(4-chlorophenyl)butanoic acid
CID 10999111
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid
CID 143974855

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-cyanobutanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-cyanobutanoic acid (CID 83708650) is 3-(4-chlorophenyl)-4-cyanobutanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-cyanobutanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-cyanobutanoic acid is N#CCC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-cyanobutanoic acid?
The InChIKey is URIRPLLKZJFKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-10-3-1-8(2-4-10)9(5-6-13)7-11(14)15/h1-4,9H,5,7H2,(H,14,15).
What are the key properties of 3-(4-chlorophenyl)-4-cyanobutanoic acid?
3-(4-chlorophenyl)-4-cyanobutanoic acid has a molecular weight of 223.66 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-cyanobutanoic acid is sourced from PubChem (CID 83708650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).