2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol

C13H9BrN4O — CID 135445498

IUPAC2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H9BrN4O/c14-9-1-4-13(19)8(5-9)7-15-10-2-3-11-12(6-10)17-18-16-11/h1-7,19H,(H,16,17,18)/b15-7+
InChIKeyZQSOIYJHIKBSLS-VIZOYTHASA-N
MW317.15 g/mol
LogP3.18
Rot. Bonds2

About 2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol

2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol (PubChem CID 135445498) has the molecular formula C13H9BrN4O and a molecular weight of 317.15 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol
PubChem CID135445498
Molecular FormulaC13H9BrN4O
Molecular Weight317.15 g/mol
Exact Mass316.00
IUPAC Name2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H9BrN4O/c14-9-1-4-13(19)8(5-9)7-15-10-2-3-11-12(6-10)17-18-16-11/h1-7,19H,(H,16,17,18)/b15-7+
InChIKeyZQSOIYJHIKBSLS-VIZOYTHASA-N
XLogP3.18
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Benzotriazol-1-ylmethyl-4-bromo-phenol
CID 6498134
4-Bromo-2-[(1H-indazol-5-ylimino)-methyl]-phenol
CID 795026
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromophenol
CID 754338
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol
CID 1379171
6-(Salicylideneamino)-1H-benzotriazole
CID 548523
4-Bromo-2-(2-phenyl-2H-benzotriazol-5-yliminomethyl)phenol
CID 555309
6-[(3-Allylsalicylidene)amino]-1H-benzotriazole
CID 624125
Phenol, 2-[(1H-benzotriazol-4-ylamino)methyl]-4-bromo-
CID 6405248
4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol
CID 135978914
2-(2H-benzotriazol-5-yliminomethyl)-4-methylphenol
CID 135988523
2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-methylphenol
CID 135988547
2-(2H-benzotriazol-5-yliminomethyl)-4-chlorophenol
CID 136422154

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol?
The IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol (CID 135445498) is 2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol.
What is the SMILES notation for 2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol?
The canonical SMILES for 2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol is Oc1ccc(Br)cc1/C=N/c1ccc2n[nH]nc2c1.
What is the InChIKey of 2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol?
The InChIKey is ZQSOIYJHIKBSLS-VIZOYTHASA-N. The full InChI is InChI=1S/C13H9BrN4O/c14-9-1-4-13(19)8(5-9)7-15-10-2-3-11-12(6-10)17-18-16-11/h1-7,19H,(H,16,17,18)/b15-7+.
What are the key properties of 2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol?
2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol has a molecular weight of 317.15 g/mol, XLogP of 3.18, 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-bromophenol is sourced from PubChem (CID 135445498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).