(E)-1-isocyanoprop-1-ene

C4H5N — CID 643195

About (E)-1-isocyanoprop-1-ene

(E)-1-isocyanoprop-1-ene (PubChem CID 643195) has the molecular formula C4H5N and a molecular weight of 67.09 g/mol. Its IUPAC name is (E)-1-isocyanoprop-1-ene.

Molecular Properties

• Compound Name: (E)-1-isocyanoprop-1-ene
• PubChem CID: 643195
• Molecular Formula: C4H5N
• Molecular Weight: 67.09 g/mol
• Exact Mass: 67.04
• IUPAC Name: (E)-1-isocyanoprop-1-ene
• SMILES: [C-]#[N+]/C=C/C
• InChI: InChI=1S/C4H5N/c1-3-4-5-2/h3-4H,1H3/b4-3+
• InChIKey: XELQYSCBNSVAEF-ONEGZZNKSA-N
• XLogP: 1.44
• TPSA: 4.36 Ų
• Heavy Atoms: 5
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	67.09
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-isocyanoprop-1-ene?

The IUPAC name of (E)-1-isocyanoprop-1-ene (CID 643195) is (E)-1-isocyanoprop-1-ene.

What is the SMILES notation for (E)-1-isocyanoprop-1-ene?

The canonical SMILES for (E)-1-isocyanoprop-1-ene is [C-]#[N+]/C=C/C.

What is the InChIKey of (E)-1-isocyanoprop-1-ene?

The InChIKey is XELQYSCBNSVAEF-ONEGZZNKSA-N. The full InChI is InChI=1S/C4H5N/c1-3-4-5-2/h3-4H,1H3/b4-3+.

What are the key properties of (E)-1-isocyanoprop-1-ene?

(E)-1-isocyanoprop-1-ene has a molecular weight of 67.09 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-isocyanoprop-1-ene is sourced from PubChem (CID 643195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).