2-isocyanatoprop-1-ene

C4H5NO — CID 12963026

IUPAC2-isocyanatoprop-1-ene
SMILESC=C(C)N=C=O
InChIInChI=1S/C4H5NO/c1-4(2)5-3-6/h1H2,2H3
InChIKeyUKQJZQQPMIFNHE-UHFFFAOYSA-N
MW83.09 g/mol
LogP0.86
Rot. Bonds1

About 2-isocyanatoprop-1-ene

2-isocyanatoprop-1-ene (PubChem CID 12963026) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is 2-isocyanatoprop-1-ene.

Molecular Properties

Compound Name2-isocyanatoprop-1-ene
PubChem CID12963026
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name2-isocyanatoprop-1-ene
SMILESC=C(C)N=C=O
InChIInChI=1S/C4H5NO/c1-4(2)5-3-6/h1H2,2H3
InChIKeyUKQJZQQPMIFNHE-UHFFFAOYSA-N
XLogP0.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.09
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-Isocyanatopenta-2,3-diene
CID 134915163
3-Isocyanatobuta-1,2-diene
CID 15688710
2-Isocyanatobut-1-ene
CID 21572095
2-Isocyanatobut-2-ene
CID 86211755
(2E)-2-isocyanatobut-2-ene
CID 141985687
CID 53628164
CID 53628164
CID 53628166
CID 53628166

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoprop-1-ene?
The IUPAC name of 2-isocyanatoprop-1-ene (CID 12963026) is 2-isocyanatoprop-1-ene.
What is the SMILES notation for 2-isocyanatoprop-1-ene?
The canonical SMILES for 2-isocyanatoprop-1-ene is C=C(C)N=C=O.
What is the InChIKey of 2-isocyanatoprop-1-ene?
The InChIKey is UKQJZQQPMIFNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO/c1-4(2)5-3-6/h1H2,2H3.
What are the key properties of 2-isocyanatoprop-1-ene?
2-isocyanatoprop-1-ene has a molecular weight of 83.09 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoprop-1-ene is sourced from PubChem (CID 12963026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).