(2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile

C12H7NO2 — CID 6433051

IUPAC(2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile
SMILESN#C/C=C1/OC(c2ccccc2)=CC1=O
InChIInChI=1S/C12H7NO2/c13-7-6-11-10(14)8-12(15-11)9-4-2-1-3-5-9/h1-6,8H/b11-6+
InChIKeyJHTDFPZAJFDFPJ-IZZDOVSWSA-N
MW197.19 g/mol
LogP2.03
Rot. Bonds1

About (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile

(2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile (PubChem CID 6433051) has the molecular formula C12H7NO2 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile
PubChem CID6433051
Molecular FormulaC12H7NO2
Molecular Weight197.19 g/mol
Exact Mass197.05
IUPAC Name(2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile
SMILESN#C/C=C1/OC(c2ccccc2)=CC1=O
InChIInChI=1S/C12H7NO2/c13-7-6-11-10(14)8-12(15-11)9-4-2-1-3-5-9/h1-6,8H/b11-6+
InChIKeyJHTDFPZAJFDFPJ-IZZDOVSWSA-N
XLogP2.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile (CID 6433051) is (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile is N#C/C=C1/OC(c2ccccc2)=CC1=O.
What is the InChIKey of (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile?
The InChIKey is JHTDFPZAJFDFPJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H7NO2/c13-7-6-11-10(14)8-12(15-11)9-4-2-1-3-5-9/h1-6,8H/b11-6+.
What are the key properties of (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile?
(2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile has a molecular weight of 197.19 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetonitrile is sourced from PubChem (CID 6433051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).