3-bromo-4-methylbenzoyl azide

C8H6BrN3O — CID 81472134

IUPAC3-bromo-4-methylbenzoyl azide
SMILESCc1ccc(C(=O)N=[N+]=[N-])cc1Br
InChIInChI=1S/C8H6BrN3O/c1-5-2-3-6(4-7(5)9)8(13)11-12-10/h2-4H,1H3
InChIKeyPCAKUEMFLJPKFE-UHFFFAOYSA-N
MW240.06 g/mol
LogP3.21
Rot. Bonds1

About 3-bromo-4-methylbenzoyl azide

3-bromo-4-methylbenzoyl azide (PubChem CID 81472134) has the molecular formula C8H6BrN3O and a molecular weight of 240.06 g/mol. Its IUPAC name is 3-bromo-4-methylbenzoyl azide.

Molecular Properties

Compound Name3-bromo-4-methylbenzoyl azide
PubChem CID81472134
Molecular FormulaC8H6BrN3O
Molecular Weight240.06 g/mol
Exact Mass238.97
IUPAC Name3-bromo-4-methylbenzoyl azide
SMILESCc1ccc(C(=O)N=[N+]=[N-])cc1Br
InChIInChI=1S/C8H6BrN3O/c1-5-2-3-6(4-7(5)9)8(13)11-12-10/h2-4H,1H3
InChIKeyPCAKUEMFLJPKFE-UHFFFAOYSA-N
XLogP3.21
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 53.21
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

(3-bromo-4-methylbenzoyl)imino-ethyliminoazanium
CID 174831569
3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
3,4-diethoxybenzoyl azide
CID 43307138
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
anthracene-2-carbonyl azide
CID 102488485
3-chloro-4-propan-2-ylbenzoyl azide
CID 142945674
(3-bromo-4-methylphenyl)-(4-fluorophenyl)methanone
CID 79020160
3-fluorobenzoyl azide
CID 12613734
1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 86694673
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
(3-bromo-4-methylphenyl)-(3-chloro-4-methylphenyl)methanone
CID 103693752
(1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride
CID 106892138

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylbenzoyl azide?
The IUPAC name of 3-bromo-4-methylbenzoyl azide (CID 81472134) is 3-bromo-4-methylbenzoyl azide.
What is the SMILES notation for 3-bromo-4-methylbenzoyl azide?
The canonical SMILES for 3-bromo-4-methylbenzoyl azide is Cc1ccc(C(=O)N=[N+]=[N-])cc1Br.
What is the InChIKey of 3-bromo-4-methylbenzoyl azide?
The InChIKey is PCAKUEMFLJPKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O/c1-5-2-3-6(4-7(5)9)8(13)11-12-10/h2-4H,1H3.
What are the key properties of 3-bromo-4-methylbenzoyl azide?
3-bromo-4-methylbenzoyl azide has a molecular weight of 240.06 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylbenzoyl azide is sourced from PubChem (CID 81472134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).