4-(azidomethyl)-2-bromophenol

C7H6BrN3O — CID 151022958

IUPAC4-(azidomethyl)-2-bromophenol
SMILES[N-]=[N+]=NCc1ccc(O)c(Br)c1
InChIInChI=1S/C7H6BrN3O/c8-6-3-5(4-10-11-9)1-2-7(6)12/h1-3,12H,4H2
InChIKeyLYLRVLMIMHTTPQ-UHFFFAOYSA-N
MW228.05 g/mol
LogP2.96
Rot. Bonds2

About 4-(azidomethyl)-2-bromophenol

4-(azidomethyl)-2-bromophenol (PubChem CID 151022958) has the molecular formula C7H6BrN3O and a molecular weight of 228.05 g/mol. Its IUPAC name is 4-(azidomethyl)-2-bromophenol.

Molecular Properties

Compound Name4-(azidomethyl)-2-bromophenol
PubChem CID151022958
Molecular FormulaC7H6BrN3O
Molecular Weight228.05 g/mol
Exact Mass226.97
IUPAC Name4-(azidomethyl)-2-bromophenol
SMILES[N-]=[N+]=NCc1ccc(O)c(Br)c1
InChIInChI=1S/C7H6BrN3O/c8-6-3-5(4-10-11-9)1-2-7(6)12/h1-3,12H,4H2
InChIKeyLYLRVLMIMHTTPQ-UHFFFAOYSA-N
XLogP2.96
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(azidomethyl)-2-bromophenol?
The IUPAC name of 4-(azidomethyl)-2-bromophenol (CID 151022958) is 4-(azidomethyl)-2-bromophenol.
What is the SMILES notation for 4-(azidomethyl)-2-bromophenol?
The canonical SMILES for 4-(azidomethyl)-2-bromophenol is [N-]=[N+]=NCc1ccc(O)c(Br)c1.
What is the InChIKey of 4-(azidomethyl)-2-bromophenol?
The InChIKey is LYLRVLMIMHTTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3O/c8-6-3-5(4-10-11-9)1-2-7(6)12/h1-3,12H,4H2.
What are the key properties of 4-(azidomethyl)-2-bromophenol?
4-(azidomethyl)-2-bromophenol has a molecular weight of 228.05 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-2-bromophenol is sourced from PubChem (CID 151022958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).