2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid

C13H12ClNO3 — CID 57057921

IUPAC2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid
SMILESCC(=O)C(CC(Cl)(C#N)C(=O)O)c1ccccc1
InChIInChI=1S/C13H12ClNO3/c1-9(16)11(10-5-3-2-4-6-10)7-13(14,8-15)12(17)18/h2-6,11H,7H2,1H3,(H,17,18)
InChIKeyFXKCIXDOBQGJCG-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.34
Rot. Bonds5

About 2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid

2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid (PubChem CID 57057921) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid.

Molecular Properties

Compound Name2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid
PubChem CID57057921
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid
SMILESCC(=O)C(CC(Cl)(C#N)C(=O)O)c1ccccc1
InChIInChI=1S/C13H12ClNO3/c1-9(16)11(10-5-3-2-4-6-10)7-13(14,8-15)12(17)18/h2-6,11H,7H2,1H3,(H,17,18)
InChIKeyFXKCIXDOBQGJCG-UHFFFAOYSA-N
XLogP2.34
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-phenylpentanoate
CID 78435368
benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
CID 91500791
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
3-bromo-3-methyl-5-phenylheptane-2,6-dione;1-bromo-1-phenylpropan-2-one;methane;3-methylbut-3-en-2-one
CID 159483369
(Z)-3-phenylhept-5-en-2-one
CID 5363833
(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
CID 101332296
S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate
CID 177481865
ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 11139141
2-cyano-2-ethyl-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 107863395
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 15648556
(3R)-4-(4-fluorophenyl)-3-phenylbutan-2-one
CID 129364574
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid?
The IUPAC name of 2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid (CID 57057921) is 2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid.
What is the SMILES notation for 2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid?
The canonical SMILES for 2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid is CC(=O)C(CC(Cl)(C#N)C(=O)O)c1ccccc1.
What is the InChIKey of 2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid?
The InChIKey is FXKCIXDOBQGJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-9(16)11(10-5-3-2-4-6-10)7-13(14,8-15)12(17)18/h2-6,11H,7H2,1H3,(H,17,18).
What are the key properties of 2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid?
2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-cyano-5-oxo-4-phenylhexanoic acid is sourced from PubChem (CID 57057921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).