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

C13H8BrClN4O — CID 136960014

IUPAC2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol
SMILESOc1c(Br)cc(Cl)cc1/C=N/c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H8BrClN4O/c14-10-4-8(15)3-7(13(10)20)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-6,20H,(H,17,18,19)/b16-6+
InChIKeyMCFYYNAHFLBCBP-OMCISZLKSA-N
MW351.59 g/mol
LogP3.83
Rot. Bonds2

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

2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol (PubChem CID 136960014) has the molecular formula C13H8BrClN4O and a molecular weight of 351.59 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol
PubChem CID136960014
Molecular FormulaC13H8BrClN4O
Molecular Weight351.59 g/mol
Exact Mass349.96
IUPAC Name2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol
SMILESOc1c(Br)cc(Cl)cc1/C=N/c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H8BrClN4O/c14-10-4-8(15)3-7(13(10)20)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-6,20H,(H,17,18,19)/b16-6+
InChIKeyMCFYYNAHFLBCBP-OMCISZLKSA-N
XLogP3.83
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.59
LogP ≤ 53.83
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-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol
CID 135445498
2-[(1H-benzotriazol-6-ylimino)methyl]-4,6-dichlorophenol
CID 135419023
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol
CID 1368744
2-bromo-4-chloro-6-[(1H-indazol-5-ylimino)methyl]phenol
CID 1087468
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-6-bromo-4-chlorophenol
CID 1350304
4-Bromo-2-(2-phenyl-2H-benzotriazol-5-yliminomethyl)phenol
CID 555309
2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol
CID 135988538
2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-methylphenol
CID 135988547
2-(2H-benzotriazol-5-yliminomethyl)-4-chlorophenol
CID 136422154
CID 136422165
CID 136422165
CID 136422176
CID 136422176
2-(2H-benzotriazol-5-yliminomethyl)-4,6-dibromophenol
CID 136612576

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol?
The IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol (CID 136960014) is 2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol.
What is the SMILES notation for 2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol?
The canonical SMILES for 2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol is Oc1c(Br)cc(Cl)cc1/C=N/c1ccc2n[nH]nc2c1.
What is the InChIKey of 2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol?
The InChIKey is MCFYYNAHFLBCBP-OMCISZLKSA-N. The full InChI is InChI=1S/C13H8BrClN4O/c14-10-4-8(15)3-7(13(10)20)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)-6-bromo-4-chlorophenol?
2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol has a molecular weight of 351.59 g/mol, XLogP of 3.83, 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)-6-bromo-4-chlorophenol is sourced from PubChem (CID 136960014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).