3-isocyanatobut-1-ene

C5H7NO — CID 19830412

IUPAC3-isocyanatobut-1-ene
SMILESC=CC(C)N=C=O
InChIInChI=1S/C5H7NO/c1-3-5(2)6-4-7/h3,5H,1H2,2H3
InChIKeyBOEBLZSBALIVQU-UHFFFAOYSA-N
MW97.12 g/mol
LogP0.90
Rot. Bonds2

About 3-isocyanatobut-1-ene

3-isocyanatobut-1-ene (PubChem CID 19830412) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 3-isocyanatobut-1-ene.

Molecular Properties

Compound Name3-isocyanatobut-1-ene
PubChem CID19830412
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name3-isocyanatobut-1-ene
SMILESC=CC(C)N=C=O
InChIInChI=1S/C5H7NO/c1-3-5(2)6-4-7/h3,5H,1H2,2H3
InChIKeyBOEBLZSBALIVQU-UHFFFAOYSA-N
XLogP0.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.90
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanatobut-1-ene?
The IUPAC name of 3-isocyanatobut-1-ene (CID 19830412) is 3-isocyanatobut-1-ene.
What is the SMILES notation for 3-isocyanatobut-1-ene?
The canonical SMILES for 3-isocyanatobut-1-ene is C=CC(C)N=C=O.
What is the InChIKey of 3-isocyanatobut-1-ene?
The InChIKey is BOEBLZSBALIVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-3-5(2)6-4-7/h3,5H,1H2,2H3.
What are the key properties of 3-isocyanatobut-1-ene?
3-isocyanatobut-1-ene has a molecular weight of 97.12 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatobut-1-ene is sourced from PubChem (CID 19830412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).