4-azido-2-bromo-1-methylbenzene

C7H6BrN3 — CID 63334984

IUPAC4-azido-2-bromo-1-methylbenzene
SMILESCc1ccc(N=[N+]=[N-])cc1Br
InChIInChI=1S/C7H6BrN3/c1-5-2-3-6(10-11-9)4-7(5)8/h2-4H,1H3
InChIKeyHEGNFWHFUJCAOO-UHFFFAOYSA-N
MW212.05 g/mol
LogP3.70
Rot. Bonds1

About 4-azido-2-bromo-1-methylbenzene

4-azido-2-bromo-1-methylbenzene (PubChem CID 63334984) has the molecular formula C7H6BrN3 and a molecular weight of 212.05 g/mol. Its IUPAC name is 4-azido-2-bromo-1-methylbenzene.

Molecular Properties

Compound Name4-azido-2-bromo-1-methylbenzene
PubChem CID63334984
Molecular FormulaC7H6BrN3
Molecular Weight212.05 g/mol
Exact Mass210.97
IUPAC Name4-azido-2-bromo-1-methylbenzene
SMILESCc1ccc(N=[N+]=[N-])cc1Br
InChIInChI=1S/C7H6BrN3/c1-5-2-3-6(10-11-9)4-7(5)8/h2-4H,1H3
InChIKeyHEGNFWHFUJCAOO-UHFFFAOYSA-N
XLogP3.70
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 53.70
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 4-azido-2-bromo-1-methylbenzene?
The IUPAC name of 4-azido-2-bromo-1-methylbenzene (CID 63334984) is 4-azido-2-bromo-1-methylbenzene.
What is the SMILES notation for 4-azido-2-bromo-1-methylbenzene?
The canonical SMILES for 4-azido-2-bromo-1-methylbenzene is Cc1ccc(N=[N+]=[N-])cc1Br.
What is the InChIKey of 4-azido-2-bromo-1-methylbenzene?
The InChIKey is HEGNFWHFUJCAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3/c1-5-2-3-6(10-11-9)4-7(5)8/h2-4H,1H3.
What are the key properties of 4-azido-2-bromo-1-methylbenzene?
4-azido-2-bromo-1-methylbenzene has a molecular weight of 212.05 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-bromo-1-methylbenzene is sourced from PubChem (CID 63334984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).