2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid

C12H9NO3 — CID 54182658

IUPAC2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid
SMILESCC(=O)C(=Cc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C12H9NO3/c1-8(14)11(12(15)16)6-9-3-2-4-10(5-9)7-13/h2-6H,1H3,(H,15,16)
InChIKeyPCXKSDMHSXFYEO-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.62
Rot. Bonds3

About 2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid

2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid (PubChem CID 54182658) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid
PubChem CID54182658
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid
SMILESCC(=O)C(=Cc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C12H9NO3/c1-8(14)11(12(15)16)6-9-3-2-4-10(5-9)7-13/h2-6H,1H3,(H,15,16)
InChIKeyPCXKSDMHSXFYEO-UHFFFAOYSA-N
XLogP1.62
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-(2,2-dichloroethenyl)benzonitrile
CID 5324892
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile
CID 67851267
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile
CID 54540140
2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid
CID 76947167
[(E)-5-(3-cyanophenyl)-4-methylpent-4-enyl] carbonate
CID 86595371
3-[(Z)-2-fluoro-3-hydroxyprop-1-enyl]benzonitrile
CID 20581779
3-deuteriocarbonylbenzonitrile
CID 11062427
3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid?
The IUPAC name of 2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid (CID 54182658) is 2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid?
The canonical SMILES for 2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid is CC(=O)C(=Cc1cccc(C#N)c1)C(=O)O.
What is the InChIKey of 2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid?
The InChIKey is PCXKSDMHSXFYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-8(14)11(12(15)16)6-9-3-2-4-10(5-9)7-13/h2-6H,1H3,(H,15,16).
What are the key properties of 2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid?
2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid is sourced from PubChem (CID 54182658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).