4-cyano-5-oxo-5-phenylpentanoic acid

C12H11NO3 — CID 67944046

IUPAC4-cyano-5-oxo-5-phenylpentanoic acid
SMILESN#CC(CCC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H11NO3/c13-8-10(6-7-11(14)15)12(16)9-4-2-1-3-5-9/h1-5,10H,6-7H2,(H,14,15)
InChIKeyKHWAEZRUEPZRDH-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.87
Rot. Bonds5

About 4-cyano-5-oxo-5-phenylpentanoic acid

4-cyano-5-oxo-5-phenylpentanoic acid (PubChem CID 67944046) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-cyano-5-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-cyano-5-oxo-5-phenylpentanoic acid
PubChem CID67944046
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-cyano-5-oxo-5-phenylpentanoic acid
SMILESN#CC(CCC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H11NO3/c13-8-10(6-7-11(14)15)12(16)9-4-2-1-3-5-9/h1-5,10H,6-7H2,(H,14,15)
InChIKeyKHWAEZRUEPZRDH-UHFFFAOYSA-N
XLogP1.87
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
2-(4-phenylbenzoyl)butanenitrile
CID 116923686
4-benzoyl-5-oxo-5-phenylpentanenitrile
CID 25205019
5-hydroxy-6-oxo-6-phenylhexanoic acid
CID 151820030
4-(2-cyano-3-phenylpropanoyl)benzonitrile
CID 59504813
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
4-benzoyl-2-ethylheptanedioic acid
CID 175038152
2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 132571444
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-oxo-5-phenylpentanoic acid?
The IUPAC name of 4-cyano-5-oxo-5-phenylpentanoic acid (CID 67944046) is 4-cyano-5-oxo-5-phenylpentanoic acid.
What is the SMILES notation for 4-cyano-5-oxo-5-phenylpentanoic acid?
The canonical SMILES for 4-cyano-5-oxo-5-phenylpentanoic acid is N#CC(CCC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 4-cyano-5-oxo-5-phenylpentanoic acid?
The InChIKey is KHWAEZRUEPZRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c13-8-10(6-7-11(14)15)12(16)9-4-2-1-3-5-9/h1-5,10H,6-7H2,(H,14,15).
What are the key properties of 4-cyano-5-oxo-5-phenylpentanoic acid?
4-cyano-5-oxo-5-phenylpentanoic acid has a molecular weight of 217.22 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 67944046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).