methyl 2-cyano-3-oxo-4-phenylbutanoate

C12H11NO3 — CID 14787262

IUPACmethyl 2-cyano-3-oxo-4-phenylbutanoate
SMILESCOC(=O)C(C#N)C(=O)Cc1ccccc1
InChIInChI=1S/C12H11NO3/c1-16-12(15)10(8-13)11(14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyJMTBIBBEESIJQQ-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.11
Rot. Bonds4

About methyl 2-cyano-3-oxo-4-phenylbutanoate

methyl 2-cyano-3-oxo-4-phenylbutanoate (PubChem CID 14787262) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 2-cyano-3-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-oxo-4-phenylbutanoate
PubChem CID14787262
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 2-cyano-3-oxo-4-phenylbutanoate
SMILESCOC(=O)C(C#N)C(=O)Cc1ccccc1
InChIInChI=1S/C12H11NO3/c1-16-12(15)10(8-13)11(14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyJMTBIBBEESIJQQ-UHFFFAOYSA-N
XLogP1.11
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
methyl 2-chloro-3-oxo-4-phenylbutanoate
CID 10998727
2-methyl-3-oxo-4-phenylbutanenitrile
CID 15914422
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
5-cyano-6-methoxy-4,6-dioxohexanoic acid
CID 14913968
N-(1-cyanoethyl)-2-phenylacetamide
CID 61120840
2-nitro-3-oxo-4-phenylbutanenitrile
CID 170923353
methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate
CID 11709068
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
carbon dioxide;methyl 2-phenylacetate
CID 159198536
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-oxo-4-phenylbutanoate?
The IUPAC name of methyl 2-cyano-3-oxo-4-phenylbutanoate (CID 14787262) is methyl 2-cyano-3-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 2-cyano-3-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 2-cyano-3-oxo-4-phenylbutanoate is COC(=O)C(C#N)C(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-cyano-3-oxo-4-phenylbutanoate?
The InChIKey is JMTBIBBEESIJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-12(15)10(8-13)11(14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of methyl 2-cyano-3-oxo-4-phenylbutanoate?
methyl 2-cyano-3-oxo-4-phenylbutanoate has a molecular weight of 217.22 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-oxo-4-phenylbutanoate is sourced from PubChem (CID 14787262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).