2-azido-1-bromo-3-methylbenzene

C7H6BrN3 — CID 151337458

IUPAC2-azido-1-bromo-3-methylbenzene
SMILESCc1cccc(Br)c1N=[N+]=[N-]
InChIInChI=1S/C7H6BrN3/c1-5-3-2-4-6(8)7(5)10-11-9/h2-4H,1H3
InChIKeyOJSRUFHYTURKFF-UHFFFAOYSA-N
MW212.05 g/mol
LogP3.70
Rot. Bonds1

About 2-azido-1-bromo-3-methylbenzene

2-azido-1-bromo-3-methylbenzene (PubChem CID 151337458) has the molecular formula C7H6BrN3 and a molecular weight of 212.05 g/mol. Its IUPAC name is 2-azido-1-bromo-3-methylbenzene.

Molecular Properties

Compound Name2-azido-1-bromo-3-methylbenzene
PubChem CID151337458
Molecular FormulaC7H6BrN3
Molecular Weight212.05 g/mol
Exact Mass210.97
IUPAC Name2-azido-1-bromo-3-methylbenzene
SMILESCc1cccc(Br)c1N=[N+]=[N-]
InChIInChI=1S/C7H6BrN3/c1-5-3-2-4-6(8)7(5)10-11-9/h2-4H,1H3
InChIKeyOJSRUFHYTURKFF-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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Related Compounds

2-azido-1,3-dibromobenzene
CID 23583922
2-azido-3-methylbenzaldehyde
CID 14085175
1-azido-2-iodo-3-methylbenzene
CID 54204853
3-azido-1-chloro-2,4-dimethylbenzene
CID 151172193
1-bromo-2-(2-bromo-6-methylphenyl)-3-methylbenzene
CID 14113190
1,3-diazido-2-methylbenzene
CID 71379514
1-bromo-8-methylnaphthalene
CID 4250949
2,4-diazido-1,3,5-trimethylbenzene
CID 71379513
2-azido-1,3-bis(bromomethyl)benzene
CID 12007208
N'-(2-bromo-6-methylphenyl)-2-chloroethanimidamide
CID 169365280
2,4-dibromo-6-[(2,6-dimethylphenyl)iminomethyl]phenol
CID 135501673
1-azido-2-methylbenzene;dichloromethane
CID 174936833

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-bromo-3-methylbenzene?
The IUPAC name of 2-azido-1-bromo-3-methylbenzene (CID 151337458) is 2-azido-1-bromo-3-methylbenzene.
What is the SMILES notation for 2-azido-1-bromo-3-methylbenzene?
The canonical SMILES for 2-azido-1-bromo-3-methylbenzene is Cc1cccc(Br)c1N=[N+]=[N-].
What is the InChIKey of 2-azido-1-bromo-3-methylbenzene?
The InChIKey is OJSRUFHYTURKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3/c1-5-3-2-4-6(8)7(5)10-11-9/h2-4H,1H3.
What are the key properties of 2-azido-1-bromo-3-methylbenzene?
2-azido-1-bromo-3-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 2-azido-1-bromo-3-methylbenzene is sourced from PubChem (CID 151337458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).