2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide

C13H14N2O3 — CID 54024914

IUPAC2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
SMILESCC(O)CC(=O)C(C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C13H14N2O3/c1-9(16)7-12(17)11(8-14)13(18)15-10-5-3-2-4-6-10/h2-6,9,11,16H,7H2,1H3,(H,15,18)
InChIKeyLBMWSJQZKATXRL-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.10
Rot. Bonds5

About 2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide

2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide (PubChem CID 54024914) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide.

Molecular Properties

Compound Name2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
PubChem CID54024914
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
SMILESCC(O)CC(=O)C(C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C13H14N2O3/c1-9(16)7-12(17)11(8-14)13(18)15-10-5-3-2-4-6-10/h2-6,9,11,16H,7H2,1H3,(H,15,18)
InChIKeyLBMWSJQZKATXRL-UHFFFAOYSA-N
XLogP1.10
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
CID 47275627
(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide
CID 98450088
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
2-amino-2-cyano-N-phenylacetamide
CID 53416420
(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide
CID 98450182
2-methyl-N-phenylpentanamide
CID 4627801
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
N-[4-[(2,2-diphenylacetyl)amino]phenyl]-3-hydroxybutanamide
CID 110179103

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide?
The IUPAC name of 2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide (CID 54024914) is 2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide.
What is the SMILES notation for 2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide?
The canonical SMILES for 2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide is CC(O)CC(=O)C(C#N)C(=O)Nc1ccccc1.
What is the InChIKey of 2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide?
The InChIKey is LBMWSJQZKATXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(16)7-12(17)11(8-14)13(18)15-10-5-3-2-4-6-10/h2-6,9,11,16H,7H2,1H3,(H,15,18).
What are the key properties of 2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide?
2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide has a molecular weight of 246.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide is sourced from PubChem (CID 54024914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).