2-(3-cyano-3H-furan-2-ylidene)propanedinitrile

C8H3N3O — CID 87713820

IUPAC2-(3-cyano-3H-furan-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1OC=CC1C#N
InChIInChI=1S/C8H3N3O/c9-3-6-1-2-12-8(6)7(4-10)5-11/h1-2,6H
InChIKeyKLWOXXTZCPYKBY-UHFFFAOYSA-N
MW157.13 g/mol
LogP0.97
Rot. Bonds

About 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile

2-(3-cyano-3H-furan-2-ylidene)propanedinitrile (PubChem CID 87713820) has the molecular formula C8H3N3O and a molecular weight of 157.13 g/mol. Its IUPAC name is 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-cyano-3H-furan-2-ylidene)propanedinitrile
PubChem CID87713820
Molecular FormulaC8H3N3O
Molecular Weight157.13 g/mol
Exact Mass157.03
IUPAC Name2-(3-cyano-3H-furan-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1OC=CC1C#N
InChIInChI=1S/C8H3N3O/c9-3-6-1-2-12-8(6)7(4-10)5-11/h1-2,6H
InChIKeyKLWOXXTZCPYKBY-UHFFFAOYSA-N
XLogP0.97
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile with MolForge

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

Launch Full Analysis

Related Compounds

Dicyanomethylenedihydrofuran
CID 18513250
Dicyanometh-ylene-4h-pyran
CID 129823187

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile (CID 87713820) is 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile is N#CC(C#N)=C1OC=CC1C#N.
What is the InChIKey of 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile?
The InChIKey is KLWOXXTZCPYKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3N3O/c9-3-6-1-2-12-8(6)7(4-10)5-11/h1-2,6H.
What are the key properties of 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile?
2-(3-cyano-3H-furan-2-ylidene)propanedinitrile has a molecular weight of 157.13 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-3H-furan-2-ylidene)propanedinitrile is sourced from PubChem (CID 87713820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).