1-(3-bromophenyl)cyclobutane-1-carbonyl azide

C11H10BrN3O — CID 86653441

IUPAC1-(3-bromophenyl)cyclobutane-1-carbonyl azide
SMILES[N-]=[N+]=NC(=O)C1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C11H10BrN3O/c12-9-4-1-3-8(7-9)11(5-2-6-11)10(16)14-15-13/h1,3-4,7H,2,5-6H2
InChIKeyJKPZGPWMNMKJNL-UHFFFAOYSA-N
MW280.12 g/mol
LogP3.71
Rot. Bonds2

About 1-(3-bromophenyl)cyclobutane-1-carbonyl azide

1-(3-bromophenyl)cyclobutane-1-carbonyl azide (PubChem CID 86653441) has the molecular formula C11H10BrN3O and a molecular weight of 280.12 g/mol. Its IUPAC name is 1-(3-bromophenyl)cyclobutane-1-carbonyl azide.

Molecular Properties

Compound Name1-(3-bromophenyl)cyclobutane-1-carbonyl azide
PubChem CID86653441
Molecular FormulaC11H10BrN3O
Molecular Weight280.12 g/mol
Exact Mass279.00
IUPAC Name1-(3-bromophenyl)cyclobutane-1-carbonyl azide
SMILES[N-]=[N+]=NC(=O)C1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C11H10BrN3O/c12-9-4-1-3-8(7-9)11(5-2-6-11)10(16)14-15-13/h1,3-4,7H,2,5-6H2
InChIKeyJKPZGPWMNMKJNL-UHFFFAOYSA-N
XLogP3.71
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 53.71
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)cyclobutane-1-carbonyl azide?
The IUPAC name of 1-(3-bromophenyl)cyclobutane-1-carbonyl azide (CID 86653441) is 1-(3-bromophenyl)cyclobutane-1-carbonyl azide.
What is the SMILES notation for 1-(3-bromophenyl)cyclobutane-1-carbonyl azide?
The canonical SMILES for 1-(3-bromophenyl)cyclobutane-1-carbonyl azide is [N-]=[N+]=NC(=O)C1(c2cccc(Br)c2)CCC1.
What is the InChIKey of 1-(3-bromophenyl)cyclobutane-1-carbonyl azide?
The InChIKey is JKPZGPWMNMKJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O/c12-9-4-1-3-8(7-9)11(5-2-6-11)10(16)14-15-13/h1,3-4,7H,2,5-6H2.
What are the key properties of 1-(3-bromophenyl)cyclobutane-1-carbonyl azide?
1-(3-bromophenyl)cyclobutane-1-carbonyl azide has a molecular weight of 280.12 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)cyclobutane-1-carbonyl azide is sourced from PubChem (CID 86653441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).