2-methylidene-3-oxo-4-phenylbutanenitrile

C11H9NO — CID 130029726

IUPAC2-methylidene-3-oxo-4-phenylbutanenitrile
SMILESC=C(C#N)C(=O)Cc1ccccc1
InChIInChI=1S/C11H9NO/c1-9(8-12)11(13)7-10-5-3-2-4-6-10/h2-6H,1,7H2
InChIKeyYBXRJWDZWMBZFG-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.88
Rot. Bonds3

About 2-methylidene-3-oxo-4-phenylbutanenitrile

2-methylidene-3-oxo-4-phenylbutanenitrile (PubChem CID 130029726) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-methylidene-3-oxo-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-methylidene-3-oxo-4-phenylbutanenitrile
PubChem CID130029726
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name2-methylidene-3-oxo-4-phenylbutanenitrile
SMILESC=C(C#N)C(=O)Cc1ccccc1
InChIInChI=1S/C11H9NO/c1-9(8-12)11(13)7-10-5-3-2-4-6-10/h2-6H,1,7H2
InChIKeyYBXRJWDZWMBZFG-UHFFFAOYSA-N
XLogP1.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
2-phenylacetic acid;dihydrate
CID 168967514
3-cyclopropyl-1-phenylbut-3-en-2-one
CID 163795335
formaldehyde;2-phenylacetic acid
CID 70638018
lithium 2-phenylacetate
CID 19205773
1,3-diphenyl(213C)propan-2-one
CID 100945080
2,2-dimethyl-4-oxo-5-phenylpentanenitrile
CID 13440734
2-nitro-3-oxo-4-phenylbutanenitrile
CID 170923353
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
sodium cyano-(2-phenylacetyl)azanide
CID 54586080
2-benzyl-N,N-dimethylprop-2-enamide
CID 67100318
copper 2-phenylacetic acid
CID 54609410

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-oxo-4-phenylbutanenitrile?
The IUPAC name of 2-methylidene-3-oxo-4-phenylbutanenitrile (CID 130029726) is 2-methylidene-3-oxo-4-phenylbutanenitrile.
What is the SMILES notation for 2-methylidene-3-oxo-4-phenylbutanenitrile?
The canonical SMILES for 2-methylidene-3-oxo-4-phenylbutanenitrile is C=C(C#N)C(=O)Cc1ccccc1.
What is the InChIKey of 2-methylidene-3-oxo-4-phenylbutanenitrile?
The InChIKey is YBXRJWDZWMBZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-9(8-12)11(13)7-10-5-3-2-4-6-10/h2-6H,1,7H2.
What are the key properties of 2-methylidene-3-oxo-4-phenylbutanenitrile?
2-methylidene-3-oxo-4-phenylbutanenitrile has a molecular weight of 171.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-oxo-4-phenylbutanenitrile is sourced from PubChem (CID 130029726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).