4-azidobutanoyl chloride

C4H6ClN3O — CID 11105514

IUPAC4-azidobutanoyl chloride
SMILES[N-]=[N+]=NCCCC(=O)Cl
InChIInChI=1S/C4H6ClN3O/c5-4(9)2-1-3-7-8-6/h1-3H2
InChIKeyZODCLDBFCPJENA-UHFFFAOYSA-N
MW147.56 g/mol
LogP1.84
Rot. Bonds4

About 4-azidobutanoyl chloride

4-azidobutanoyl chloride (PubChem CID 11105514) has the molecular formula C4H6ClN3O and a molecular weight of 147.56 g/mol. Its IUPAC name is 4-azidobutanoyl chloride.

Molecular Properties

Compound Name4-azidobutanoyl chloride
PubChem CID11105514
Molecular FormulaC4H6ClN3O
Molecular Weight147.56 g/mol
Exact Mass147.02
IUPAC Name4-azidobutanoyl chloride
SMILES[N-]=[N+]=NCCCC(=O)Cl
InChIInChI=1S/C4H6ClN3O/c5-4(9)2-1-3-7-8-6/h1-3H2
InChIKeyZODCLDBFCPJENA-UHFFFAOYSA-N
XLogP1.84
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.56
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-azidobutanoyl chloride?
The IUPAC name of 4-azidobutanoyl chloride (CID 11105514) is 4-azidobutanoyl chloride.
What is the SMILES notation for 4-azidobutanoyl chloride?
The canonical SMILES for 4-azidobutanoyl chloride is [N-]=[N+]=NCCCC(=O)Cl.
What is the InChIKey of 4-azidobutanoyl chloride?
The InChIKey is ZODCLDBFCPJENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3O/c5-4(9)2-1-3-7-8-6/h1-3H2.
What are the key properties of 4-azidobutanoyl chloride?
4-azidobutanoyl chloride has a molecular weight of 147.56 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidobutanoyl chloride is sourced from PubChem (CID 11105514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).