4-phosphanylbut-2-enenitrile

C4H6NP — CID 173435426

IUPAC4-phosphanylbut-2-enenitrile
SMILESN#CC=CCP
InChIInChI=1S/C4H6NP/c5-3-1-2-4-6/h1-2H,4,6H2
InChIKeyDCRCASXXBBCBQD-UHFFFAOYSA-N
MW99.07 g/mol
LogP0.94
Rot. Bonds1

About 4-phosphanylbut-2-enenitrile

4-phosphanylbut-2-enenitrile (PubChem CID 173435426) has the molecular formula C4H6NP and a molecular weight of 99.07 g/mol. Its IUPAC name is 4-phosphanylbut-2-enenitrile.

Molecular Properties

Compound Name4-phosphanylbut-2-enenitrile
PubChem CID173435426
Molecular FormulaC4H6NP
Molecular Weight99.07 g/mol
Exact Mass99.02
IUPAC Name4-phosphanylbut-2-enenitrile
SMILESN#CC=CCP
InChIInChI=1S/C4H6NP/c5-3-1-2-4-6/h1-2H,4,6H2
InChIKeyDCRCASXXBBCBQD-UHFFFAOYSA-N
XLogP0.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.07
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-phosphanylbut-2-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 4-phosphanylbut-2-enenitrile?
The IUPAC name of 4-phosphanylbut-2-enenitrile (CID 173435426) is 4-phosphanylbut-2-enenitrile.
What is the SMILES notation for 4-phosphanylbut-2-enenitrile?
The canonical SMILES for 4-phosphanylbut-2-enenitrile is N#CC=CCP.
What is the InChIKey of 4-phosphanylbut-2-enenitrile?
The InChIKey is DCRCASXXBBCBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6NP/c5-3-1-2-4-6/h1-2H,4,6H2.
What are the key properties of 4-phosphanylbut-2-enenitrile?
4-phosphanylbut-2-enenitrile has a molecular weight of 99.07 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phosphanylbut-2-enenitrile is sourced from PubChem (CID 173435426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).