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

C13H8BrN3O5 — CID 137076581

IUPAC2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1
InChIInChI=1S/C13H8BrN3O5/c14-12-6-11(17(21)22)5-8(13(12)18)7-15-9-1-3-10(4-2-9)16(19)20/h1-7,18H/b15-7+
InChIKeyHGUFXNURXLJRDV-VIZOYTHASA-N
MW366.13 g/mol
LogP3.72
Rot. Bonds4

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

2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol (PubChem CID 137076581) has the molecular formula C13H8BrN3O5 and a molecular weight of 366.13 g/mol. Its IUPAC name is 2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
PubChem CID137076581
Molecular FormulaC13H8BrN3O5
Molecular Weight366.13 g/mol
Exact Mass364.96
IUPAC Name2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1
InChIInChI=1S/C13H8BrN3O5/c14-12-6-11(17(21)22)5-8(13(12)18)7-15-9-1-3-10(4-2-9)16(19)20/h1-7,18H/b15-7+
InChIKeyHGUFXNURXLJRDV-VIZOYTHASA-N
XLogP3.72
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-bromo-3-methylphenyl)iminomethyl]-4-nitrophenol
CID 137138148
2-bromo-6-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-4-nitrophenol
CID 137043467
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 5066193
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
2-iodo-6-[(4-iodophenyl)iminomethyl]-4-nitrophenol
CID 4080590
2,4-dibromo-6-[(3-nitrophenyl)iminomethyl]phenol
CID 1286595
2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137084935
1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one
CID 3472801
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol
CID 1369006
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
The IUPAC name of 2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol (CID 137076581) is 2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol is O=[N+]([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1.
What is the InChIKey of 2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
The InChIKey is HGUFXNURXLJRDV-VIZOYTHASA-N. The full InChI is InChI=1S/C13H8BrN3O5/c14-12-6-11(17(21)22)5-8(13(12)18)7-15-9-1-3-10(4-2-9)16(19)20/h1-7,18H/b15-7+.
What are the key properties of 2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol has a molecular weight of 366.13 g/mol, XLogP of 3.72, 4 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-nitrophenyl)iminomethyl]phenol is sourced from PubChem (CID 137076581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).