2-(aziridin-1-yl)but-3-enenitrile

C6H8N2 — CID 87764712

IUPAC2-(aziridin-1-yl)but-3-enenitrile
SMILESC=CC(C#N)N1CC1
InChIInChI=1S/C6H8N2/c1-2-6(5-7)8-3-4-8/h2,6H,1,3-4H2
InChIKeyAUKVBPOSMDCISP-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.38
Rot. Bonds2

About 2-(aziridin-1-yl)but-3-enenitrile

2-(aziridin-1-yl)but-3-enenitrile (PubChem CID 87764712) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 2-(aziridin-1-yl)but-3-enenitrile.

Molecular Properties

Compound Name2-(aziridin-1-yl)but-3-enenitrile
PubChem CID87764712
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name2-(aziridin-1-yl)but-3-enenitrile
SMILESC=CC(C#N)N1CC1
InChIInChI=1S/C6H8N2/c1-2-6(5-7)8-3-4-8/h2,6H,1,3-4H2
InChIKeyAUKVBPOSMDCISP-UHFFFAOYSA-N
XLogP0.38
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(aziridin-1-yl)but-3-enenitrile 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-(aziridin-1-yl)but-3-enenitrile?
The IUPAC name of 2-(aziridin-1-yl)but-3-enenitrile (CID 87764712) is 2-(aziridin-1-yl)but-3-enenitrile.
What is the SMILES notation for 2-(aziridin-1-yl)but-3-enenitrile?
The canonical SMILES for 2-(aziridin-1-yl)but-3-enenitrile is C=CC(C#N)N1CC1.
What is the InChIKey of 2-(aziridin-1-yl)but-3-enenitrile?
The InChIKey is AUKVBPOSMDCISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c1-2-6(5-7)8-3-4-8/h2,6H,1,3-4H2.
What are the key properties of 2-(aziridin-1-yl)but-3-enenitrile?
2-(aziridin-1-yl)but-3-enenitrile has a molecular weight of 108.14 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)but-3-enenitrile is sourced from PubChem (CID 87764712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).