1-isocyanoprop-1-ene

C4H5N — CID 71331230

IUPAC1-isocyanoprop-1-ene
SMILES[C-]#[N+]C=CC
InChIInChI=1S/C4H5N/c1-3-4-5-2/h3-4H,1H3
InChIKeyXELQYSCBNSVAEF-UHFFFAOYSA-N
MW67.09 g/mol
LogP1.44
Rot. Bonds

About 1-isocyanoprop-1-ene

1-isocyanoprop-1-ene (PubChem CID 71331230) has the molecular formula C4H5N and a molecular weight of 67.09 g/mol. Its IUPAC name is 1-isocyanoprop-1-ene.

Molecular Properties

Compound Name1-isocyanoprop-1-ene
PubChem CID71331230
Molecular FormulaC4H5N
Molecular Weight67.09 g/mol
Exact Mass67.04
IUPAC Name1-isocyanoprop-1-ene
SMILES[C-]#[N+]C=CC
InChIInChI=1S/C4H5N/c1-3-4-5-2/h3-4H,1H3
InChIKeyXELQYSCBNSVAEF-UHFFFAOYSA-N
XLogP1.44
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50067.09
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanoprop-1-ene?
The IUPAC name of 1-isocyanoprop-1-ene (CID 71331230) is 1-isocyanoprop-1-ene.
What is the SMILES notation for 1-isocyanoprop-1-ene?
The canonical SMILES for 1-isocyanoprop-1-ene is [C-]#[N+]C=CC.
What is the InChIKey of 1-isocyanoprop-1-ene?
The InChIKey is XELQYSCBNSVAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N/c1-3-4-5-2/h3-4H,1H3.
What are the key properties of 1-isocyanoprop-1-ene?
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 1-isocyanoprop-1-ene is sourced from PubChem (CID 71331230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).