2-(3-bromophenyl)-4-methylpentanoyl azide

C12H14BrN3O — CID 86653435

IUPAC2-(3-bromophenyl)-4-methylpentanoyl azide
SMILESCC(C)CC(C(=O)N=[N+]=[N-])c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O/c1-8(2)6-11(12(17)15-16-14)9-4-3-5-10(13)7-9/h3-5,7-8,11H,6H2,1-2H3
InChIKeyUZQHELWUIFDFLV-UHFFFAOYSA-N
MW296.17 g/mol
LogP4.42
Rot. Bonds4

About 2-(3-bromophenyl)-4-methylpentanoyl azide

2-(3-bromophenyl)-4-methylpentanoyl azide (PubChem CID 86653435) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-methylpentanoyl azide.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-methylpentanoyl azide
PubChem CID86653435
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-(3-bromophenyl)-4-methylpentanoyl azide
SMILESCC(C)CC(C(=O)N=[N+]=[N-])c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O/c1-8(2)6-11(12(17)15-16-14)9-4-3-5-10(13)7-9/h3-5,7-8,11H,6H2,1-2H3
InChIKeyUZQHELWUIFDFLV-UHFFFAOYSA-N
XLogP4.42
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 54.42
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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Related Compounds

4-azido-4-(3-bromophenyl)butan-2-one
CID 172560831
2-(3-bromophenyl)-4-methylpentanal
CID 83844088
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
2-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-methylpentanamide
CID 81376331
2-(3-bromophenyl)-4-hydroxybutanoic acid
CID 79440872
CID 172861742
CID 172861742
2-(3-bromophenyl)propane-1-thiol
CID 115038075
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
1-(3-bromophenyl)-4-methylpentan-1-ol
CID 62608745
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
2-(3-bromophenyl)pentanedioic acid
CID 82160246

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-methylpentanoyl azide?
The IUPAC name of 2-(3-bromophenyl)-4-methylpentanoyl azide (CID 86653435) is 2-(3-bromophenyl)-4-methylpentanoyl azide.
What is the SMILES notation for 2-(3-bromophenyl)-4-methylpentanoyl azide?
The canonical SMILES for 2-(3-bromophenyl)-4-methylpentanoyl azide is CC(C)CC(C(=O)N=[N+]=[N-])c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-methylpentanoyl azide?
The InChIKey is UZQHELWUIFDFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8(2)6-11(12(17)15-16-14)9-4-3-5-10(13)7-9/h3-5,7-8,11H,6H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-4-methylpentanoyl azide?
2-(3-bromophenyl)-4-methylpentanoyl azide has a molecular weight of 296.17 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-methylpentanoyl azide is sourced from PubChem (CID 86653435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).