2-(benzotriazol-1-ylmethyl)-4-bromophenol

C13H10BrN3O — CID 6498134

IUPAC2-(benzotriazol-1-ylmethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1Cn1nnc2ccccc21
InChIInChI=1S/C13H10BrN3O/c14-10-5-6-13(18)9(7-10)8-17-12-4-2-1-3-11(12)15-16-17/h1-7,18H,8H2
InChIKeyPITAMJJXABZOQK-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.95
Rot. Bonds2

About 2-(benzotriazol-1-ylmethyl)-4-bromophenol

2-(benzotriazol-1-ylmethyl)-4-bromophenol (PubChem CID 6498134) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-4-bromophenol.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-4-bromophenol
PubChem CID6498134
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name2-(benzotriazol-1-ylmethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1Cn1nnc2ccccc21
InChIInChI=1S/C13H10BrN3O/c14-10-5-6-13(18)9(7-10)8-17-12-4-2-1-3-11(12)15-16-17/h1-7,18H,8H2
InChIKeyPITAMJJXABZOQK-UHFFFAOYSA-N
XLogP2.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-4-bromophenol?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-4-bromophenol (CID 6498134) is 2-(benzotriazol-1-ylmethyl)-4-bromophenol.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-4-bromophenol?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-4-bromophenol is Oc1ccc(Br)cc1Cn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-4-bromophenol?
The InChIKey is PITAMJJXABZOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O/c14-10-5-6-13(18)9(7-10)8-17-12-4-2-1-3-11(12)15-16-17/h1-7,18H,8H2.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-4-bromophenol?
2-(benzotriazol-1-ylmethyl)-4-bromophenol has a molecular weight of 304.15 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-4-bromophenol is sourced from PubChem (CID 6498134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).