2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol

C14H11BrN4O — CID 137137057

IUPAC2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol
SMILESCc1cc(Br)cc(/C=N/c2ccc3n[nH]nc3c2)c1O
InChIInChI=1S/C14H11BrN4O/c1-8-4-10(15)5-9(14(8)20)7-16-11-2-3-12-13(6-11)18-19-17-12/h2-7,20H,1H3,(H,17,18,19)/b16-7+
InChIKeyQHMXQPDASCLMQS-FRKPEAEDSA-N
MW331.17 g/mol
LogP3.49
Rot. Bonds2

About 2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol

2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol (PubChem CID 137137057) has the molecular formula C14H11BrN4O and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol
PubChem CID137137057
Molecular FormulaC14H11BrN4O
Molecular Weight331.17 g/mol
Exact Mass330.01
IUPAC Name2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol
SMILESCc1cc(Br)cc(/C=N/c2ccc3n[nH]nc3c2)c1O
InChIInChI=1S/C14H11BrN4O/c1-8-4-10(15)5-9(14(8)20)7-16-11-2-3-12-13(6-11)18-19-17-12/h2-7,20H,1H3,(H,17,18,19)/b16-7+
InChIKeyQHMXQPDASCLMQS-FRKPEAEDSA-N
XLogP3.49
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol?
The IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol (CID 137137057) is 2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol.
What is the SMILES notation for 2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol?
The canonical SMILES for 2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol is Cc1cc(Br)cc(/C=N/c2ccc3n[nH]nc3c2)c1O.
What is the InChIKey of 2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol?
The InChIKey is QHMXQPDASCLMQS-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H11BrN4O/c1-8-4-10(15)5-9(14(8)20)7-16-11-2-3-12-13(6-11)18-19-17-12/h2-7,20H,1H3,(H,17,18,19)/b16-7+.
What are the key properties of 2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol?
2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol has a molecular weight of 331.17 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-5-yliminomethyl)-4-bromo-6-methylphenol is sourced from PubChem (CID 137137057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).