2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol

C19H12BrN5O3 — CID 135810310

IUPAC2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3nn(-c4ccccc4)nc3c2)c1
InChIInChI=1S/C19H12BrN5O3/c20-16-10-15(25(27)28)8-12(19(16)26)11-21-13-6-7-17-18(9-13)23-24(22-17)14-4-2-1-3-5-14/h1-11,26H/b21-11+
InChIKeyQLQOJMHIWZFBKE-SRZZPIQSSA-N
MW438.24 g/mol
LogP4.55
Rot. Bonds4

About 2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol

2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol (PubChem CID 135810310) has the molecular formula C19H12BrN5O3 and a molecular weight of 438.24 g/mol. Its IUPAC name is 2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol
PubChem CID135810310
Molecular FormulaC19H12BrN5O3
Molecular Weight438.24 g/mol
Exact Mass437.01
IUPAC Name2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3nn(-c4ccccc4)nc3c2)c1
InChIInChI=1S/C19H12BrN5O3/c20-16-10-15(25(27)28)8-12(19(16)26)11-21-13-6-7-17-18(9-13)23-24(22-17)14-4-2-1-3-5-14/h1-11,26H/b21-11+
InChIKeyQLQOJMHIWZFBKE-SRZZPIQSSA-N
XLogP4.55
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.24
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[(E)-(1H-indazol-5-ylimino)methyl]-4-nitrophenol
CID 3116010
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromo-6-nitrophenol
CID 135858427
4-Bromo-2-(2-phenyl-2H-benzotriazol-5-yliminomethyl)phenol
CID 555309
4-nitro-2-{[(2-phenyl-2H-1,2,3-benzotriazol-5-yl)imino]methyl}phenol
CID 1204423
4-Nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate
CID 7452083

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
The IUPAC name of 2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol (CID 135810310) is 2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3nn(-c4ccccc4)nc3c2)c1.
What is the InChIKey of 2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
The InChIKey is QLQOJMHIWZFBKE-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H12BrN5O3/c20-16-10-15(25(27)28)8-12(19(16)26)11-21-13-6-7-17-18(9-13)23-24(22-17)14-4-2-1-3-5-14/h1-11,26H/b21-11+.
What are the key properties of 2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol?
2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol has a molecular weight of 438.24 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol is sourced from PubChem (CID 135810310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).