3-azidobut-1-ene

C4H7N3 — CID 13410820

IUPAC3-azidobut-1-ene
SMILESC=CC(C)N=[N+]=[N-]
InChIInChI=1S/C4H7N3/c1-3-4(2)6-7-5/h3-4H,1H2,2H3
InChIKeyOBVHOAONVZBCJL-UHFFFAOYSA-N
MW97.12 g/mol
LogP1.87
Rot. Bonds2

About 3-azidobut-1-ene

3-azidobut-1-ene (PubChem CID 13410820) has the molecular formula C4H7N3 and a molecular weight of 97.12 g/mol. Its IUPAC name is 3-azidobut-1-ene.

Molecular Properties

Compound Name3-azidobut-1-ene
PubChem CID13410820
Molecular FormulaC4H7N3
Molecular Weight97.12 g/mol
Exact Mass97.06
IUPAC Name3-azidobut-1-ene
SMILESC=CC(C)N=[N+]=[N-]
InChIInChI=1S/C4H7N3/c1-3-4(2)6-7-5/h3-4H,1H2,2H3
InChIKeyOBVHOAONVZBCJL-UHFFFAOYSA-N
XLogP1.87
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azidobut-1-ene?
The IUPAC name of 3-azidobut-1-ene (CID 13410820) is 3-azidobut-1-ene.
What is the SMILES notation for 3-azidobut-1-ene?
The canonical SMILES for 3-azidobut-1-ene is C=CC(C)N=[N+]=[N-].
What is the InChIKey of 3-azidobut-1-ene?
The InChIKey is OBVHOAONVZBCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3/c1-3-4(2)6-7-5/h3-4H,1H2,2H3.
What are the key properties of 3-azidobut-1-ene?
3-azidobut-1-ene has a molecular weight of 97.12 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidobut-1-ene is sourced from PubChem (CID 13410820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).