4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol

C19H13BrN4O — CID 555309

IUPAC4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/c1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C19H13BrN4O/c20-14-6-9-19(25)13(10-14)12-21-15-7-8-17-18(11-15)23-24(22-17)16-4-2-1-3-5-16/h1-12,25H/b21-12+
InChIKeyAECYBXSBLFOOLX-CIAFOILYSA-N
MW393.24 g/mol
LogP4.64
Rot. Bonds3

About 4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol

4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol (PubChem CID 555309) has the molecular formula C19H13BrN4O and a molecular weight of 393.24 g/mol. Its IUPAC name is 4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol
PubChem CID555309
Molecular FormulaC19H13BrN4O
Molecular Weight393.24 g/mol
Exact Mass392.03
IUPAC Name4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/c1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C19H13BrN4O/c20-14-6-9-19(25)13(10-14)12-21-15-7-8-17-18(11-15)23-24(22-17)16-4-2-1-3-5-16/h1-12,25H/b21-12+
InChIKeyAECYBXSBLFOOLX-CIAFOILYSA-N
XLogP4.64
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol
CID 135445498
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-(2-Phenyl-2H-benzotriazol-5-yliminomethyl)phenol
CID 555179
6-[(3-Allylsalicylidene)amino]-1H-benzotriazole
CID 624125
Phenol, 2-[(1H-benzotriazol-4-ylamino)methyl]-4-bromo-
CID 6405248
2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-methylphenol
CID 135988547
CID 136422165
CID 136422165
2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol
CID 136612576
CID 136613728
CID 136613728

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol (CID 555309) is 4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol is Oc1ccc(Br)cc1/C=N/c1ccc2nn(-c3ccccc3)nc2c1.
What is the InChIKey of 4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
The InChIKey is AECYBXSBLFOOLX-CIAFOILYSA-N. The full InChI is InChI=1S/C19H13BrN4O/c20-14-6-9-19(25)13(10-14)12-21-15-7-8-17-18(11-15)23-24(22-17)16-4-2-1-3-5-16/h1-12,25H/b21-12+.
What are the key properties of 4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol has a molecular weight of 393.24 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol is sourced from PubChem (CID 555309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).