2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol

C10H12BrN3O — CID 117109212

IUPAC2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol
SMILESCc1c(C)c(Br)c(C)c(CN=[N+]=[N-])c1O
InChIInChI=1S/C10H12BrN3O/c1-5-6(2)10(15)8(4-13-14-12)7(3)9(5)11/h15H,4H2,1-3H3
InChIKeyFDSVFPLLECJAJJ-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.89
Rot. Bonds2

About 2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol

2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol (PubChem CID 117109212) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol.

Molecular Properties

Compound Name2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol
PubChem CID117109212
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol
SMILESCc1c(C)c(Br)c(C)c(CN=[N+]=[N-])c1O
InChIInChI=1S/C10H12BrN3O/c1-5-6(2)10(15)8(4-13-14-12)7(3)9(5)11/h15H,4H2,1-3H3
InChIKeyFDSVFPLLECJAJJ-UHFFFAOYSA-N
XLogP3.89
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', '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 2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol?
The IUPAC name of 2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol (CID 117109212) is 2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol.
What is the SMILES notation for 2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol?
The canonical SMILES for 2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol is Cc1c(C)c(Br)c(C)c(CN=[N+]=[N-])c1O.
What is the InChIKey of 2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol?
The InChIKey is FDSVFPLLECJAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-5-6(2)10(15)8(4-13-14-12)7(3)9(5)11/h15H,4H2,1-3H3.
What are the key properties of 2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol?
2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol has a molecular weight of 270.13 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol is sourced from PubChem (CID 117109212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).