2-(azidomethyl)-1-bromo-3,5-dimethylbenzene

C9H10BrN3 — CID 150445194

IUPAC2-(azidomethyl)-1-bromo-3,5-dimethylbenzene
SMILESCc1cc(C)c(CN=[N+]=[N-])c(Br)c1
InChIInChI=1S/C9H10BrN3/c1-6-3-7(2)8(5-12-13-11)9(10)4-6/h3-4H,5H2,1-2H3
InChIKeyHMPOHKQGFAZLHR-UHFFFAOYSA-N
MW240.10 g/mol
LogP3.88
Rot. Bonds2

About 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene

2-(azidomethyl)-1-bromo-3,5-dimethylbenzene (PubChem CID 150445194) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene.

Molecular Properties

Compound Name2-(azidomethyl)-1-bromo-3,5-dimethylbenzene
PubChem CID150445194
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name2-(azidomethyl)-1-bromo-3,5-dimethylbenzene
SMILESCc1cc(C)c(CN=[N+]=[N-])c(Br)c1
InChIInChI=1S/C9H10BrN3/c1-6-3-7(2)8(5-12-13-11)9(10)4-6/h3-4H,5H2,1-2H3
InChIKeyHMPOHKQGFAZLHR-UHFFFAOYSA-N
XLogP3.88
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 53.88
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'}

Analyze 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene?
The IUPAC name of 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene (CID 150445194) is 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene.
What is the SMILES notation for 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene?
The canonical SMILES for 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene is Cc1cc(C)c(CN=[N+]=[N-])c(Br)c1.
What is the InChIKey of 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene?
The InChIKey is HMPOHKQGFAZLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3/c1-6-3-7(2)8(5-12-13-11)9(10)4-6/h3-4H,5H2,1-2H3.
What are the key properties of 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene?
2-(azidomethyl)-1-bromo-3,5-dimethylbenzene has a molecular weight of 240.10 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-1-bromo-3,5-dimethylbenzene is sourced from PubChem (CID 150445194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).