2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol

C19H13BrN4O3 — CID 2852392

IUPAC2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c1
InChIInChI=1S/C19H13BrN4O3/c20-18-11-17(24(26)27)10-13(19(18)25)12-21-14-6-8-16(9-7-14)23-22-15-4-2-1-3-5-15/h1-12,25H/b21-12+,23-22+
InChIKeyNJCPRLYZYZMCPG-MZEAWQTDSA-N
MW425.24 g/mol
LogP6.23
Rot. Bonds5

About 2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol

2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol (PubChem CID 2852392) has the molecular formula C19H13BrN4O3 and a molecular weight of 425.24 g/mol. Its IUPAC name is 2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol
PubChem CID2852392
Molecular FormulaC19H13BrN4O3
Molecular Weight425.24 g/mol
Exact Mass424.02
IUPAC Name2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c1
InChIInChI=1S/C19H13BrN4O3/c20-18-11-17(24(26)27)10-13(19(18)25)12-21-14-6-8-16(9-7-14)23-22-15-4-2-1-3-5-15/h1-12,25H/b21-12+,23-22+
InChIKeyNJCPRLYZYZMCPG-MZEAWQTDSA-N
XLogP6.23
TPSA100.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.24
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol?
The IUPAC name of 2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol (CID 2852392) is 2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c1.
What is the InChIKey of 2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol?
The InChIKey is NJCPRLYZYZMCPG-MZEAWQTDSA-N. The full InChI is InChI=1S/C19H13BrN4O3/c20-18-11-17(24(26)27)10-13(19(18)25)12-21-14-6-8-16(9-7-14)23-22-15-4-2-1-3-5-15/h1-12,25H/b21-12+,23-22+.
What are the key properties of 2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol?
2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol has a molecular weight of 425.24 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-6-[(4-phenyldiazenylphenyl)iminomethyl]phenol is sourced from PubChem (CID 2852392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).