3-isocyanoprop-1-yne

C4H3N — CID 12057264

About 3-isocyanoprop-1-yne

3-isocyanoprop-1-yne (PubChem CID 12057264) has the molecular formula C4H3N and a molecular weight of 65.08 g/mol. Its IUPAC name is 3-isocyanoprop-1-yne.

Molecular Properties

• Compound Name: 3-isocyanoprop-1-yne
• PubChem CID: 12057264
• Molecular Formula: C4H3N
• Molecular Weight: 65.08 g/mol
• Exact Mass: 65.03
• IUPAC Name: 3-isocyanoprop-1-yne
• SMILES: [C-]#[N+]CC#C
• InChI: InChI=1S/C4H3N/c1-3-4-5-2/h1H,4H2
• InChIKey: UXACUWMGVIGHLG-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 4.36 Ų
• Heavy Atoms: 5
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	65.08
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-isocyanoprop-1-yne?

The IUPAC name of 3-isocyanoprop-1-yne (CID 12057264) is 3-isocyanoprop-1-yne.

What is the SMILES notation for 3-isocyanoprop-1-yne?

The canonical SMILES for 3-isocyanoprop-1-yne is [C-]#[N+]CC#C.

What is the InChIKey of 3-isocyanoprop-1-yne?

The InChIKey is UXACUWMGVIGHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N/c1-3-4-5-2/h1H,4H2.

What are the key properties of 3-isocyanoprop-1-yne?

3-isocyanoprop-1-yne has a molecular weight of 65.08 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyanoprop-1-yne is sourced from PubChem (CID 12057264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).