2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol

C13H8Br2N4O — CID 136612576

IUPAC2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1/C=N/c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H8Br2N4O/c14-8-3-7(13(20)10(15)4-8)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-6,20H,(H,17,18,19)/b16-6+
InChIKeyLTYUXRXBYPMAGG-OMCISZLKSA-N
MW396.04 g/mol
LogP3.94
Rot. Bonds2

About 2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol

2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol (PubChem CID 136612576) has the molecular formula C13H8Br2N4O and a molecular weight of 396.04 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol
PubChem CID136612576
Molecular FormulaC13H8Br2N4O
Molecular Weight396.04 g/mol
Exact Mass393.91
IUPAC Name2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1/C=N/c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H8Br2N4O/c14-8-3-7(13(20)10(15)4-8)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-6,20H,(H,17,18,19)/b16-6+
InChIKeyLTYUXRXBYPMAGG-OMCISZLKSA-N
XLogP3.94
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.04
LogP ≤ 53.94
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

2,4-dibromo-6-[(1H-indazol-5-ylimino)methyl]phenol
CID 1087466
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-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
2-(2H-benzotriazol-5-yliminomethyl)-4-methylphenol
CID 135988523
2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-methylphenol
CID 135988547
CID 136422165
CID 136422165
CID 136613728
CID 136613728

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol?
The IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol (CID 136612576) is 2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol.
What is the SMILES notation for 2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol?
The canonical SMILES for 2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol is Oc1c(Br)cc(Br)cc1/C=N/c1ccc2n[nH]nc2c1.
What is the InChIKey of 2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol?
The InChIKey is LTYUXRXBYPMAGG-OMCISZLKSA-N. The full InChI is InChI=1S/C13H8Br2N4O/c14-8-3-7(13(20)10(15)4-8)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-6,20H,(H,17,18,19)/b16-6+.
What are the key properties of 2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol?
2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol has a molecular weight of 396.04 g/mol, XLogP of 3.94, 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)-4,6-dibromophenol is sourced from PubChem (CID 136612576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).