2-(1-aminoprop-2-enylidene)propanedinitrile

C6H5N3 — CID 18620400

IUPAC2-(1-aminoprop-2-enylidene)propanedinitrile
SMILESC=CC(N)=C(C#N)C#N
InChIInChI=1S/C6H5N3/c1-2-6(9)5(3-7)4-8/h2H,1,9H2
InChIKeyXTGHKMXDVQPDOZ-UHFFFAOYSA-N
MW119.13 g/mol
LogP0.43
Rot. Bonds1

About 2-(1-aminoprop-2-enylidene)propanedinitrile

2-(1-aminoprop-2-enylidene)propanedinitrile (PubChem CID 18620400) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is 2-(1-aminoprop-2-enylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-aminoprop-2-enylidene)propanedinitrile
PubChem CID18620400
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Name2-(1-aminoprop-2-enylidene)propanedinitrile
SMILESC=CC(N)=C(C#N)C#N
InChIInChI=1S/C6H5N3/c1-2-6(9)5(3-7)4-8/h2H,1,9H2
InChIKeyXTGHKMXDVQPDOZ-UHFFFAOYSA-N
XLogP0.43
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-aminoprop-2-enylidene)propanedinitrile 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 2-(1-aminoprop-2-enylidene)propanedinitrile?
The IUPAC name of 2-(1-aminoprop-2-enylidene)propanedinitrile (CID 18620400) is 2-(1-aminoprop-2-enylidene)propanedinitrile.
What is the SMILES notation for 2-(1-aminoprop-2-enylidene)propanedinitrile?
The canonical SMILES for 2-(1-aminoprop-2-enylidene)propanedinitrile is C=CC(N)=C(C#N)C#N.
What is the InChIKey of 2-(1-aminoprop-2-enylidene)propanedinitrile?
The InChIKey is XTGHKMXDVQPDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3/c1-2-6(9)5(3-7)4-8/h2H,1,9H2.
What are the key properties of 2-(1-aminoprop-2-enylidene)propanedinitrile?
2-(1-aminoprop-2-enylidene)propanedinitrile has a molecular weight of 119.13 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoprop-2-enylidene)propanedinitrile is sourced from PubChem (CID 18620400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).