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

C13H8BrN3O5 — CID 3908041

IUPAC4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C13H8BrN3O5/c14-9-5-8(13(18)12(6-9)17(21)22)7-15-10-1-3-11(4-2-10)16(19)20/h1-7,18H/b15-7+
InChIKeyYDKMEFRPSLHLIM-VIZOYTHASA-N
MW366.13 g/mol
LogP3.72
Rot. Bonds4

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

4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol (PubChem CID 3908041) has the molecular formula C13H8BrN3O5 and a molecular weight of 366.13 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
PubChem CID3908041
Molecular FormulaC13H8BrN3O5
Molecular Weight366.13 g/mol
Exact Mass364.96
IUPAC Name4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C13H8BrN3O5/c14-9-5-8(13(18)12(6-9)17(21)22)7-15-10-1-3-11(4-2-10)16(19)20/h1-7,18H/b15-7+
InChIKeyYDKMEFRPSLHLIM-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

N-(5-Bromo-2-hydroxybenzylidene)-2-hydroxyaniline
CID 352427
2-[(3-Allyl-2-hydroxybenzylidene)amino]-4-bromophenol
CID 709231
2-allyl-3-[[(E)-(3-bromo-6-keto-5-nitro-cyclohexa-2,4-dien-1-ylidene)methyl]amino]isothiourea
CID 135635749
4-Bromo-2-methyl-6-nitrophenol
CID 21507492
2,4-Dibromo-6-{(E)-[(2-hydroxy-5-nitrophenyl)imino]methyl}phenol
CID 4020983
Phenol, 2-(4-fluorophenyliminomethyl)-6-nitro-
CID 554585
2-Bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenol
CID 335185
2-{(E)-[(2-hydroxyphenyl)imino]methyl}-4-nitrophenol
CID 3252917
2-[(3-Ethynylphenyl)iminomethyl]-6-nitrophenol
CID 142621582
2,4-dibromo-6-{(E)-[(2-hydroxyphenyl)imino]methyl}phenol
CID 1286577
4-bromo-2-{(E)-[(2-fluoro-5-nitrophenyl)imino]methyl}phenol
CID 707848
5-Bromo-2-hydroxy-3-nitro-benzaldehyde O-methyl-oxime
CID 136110927

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol (CID 3908041) is 4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol is O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
The InChIKey is YDKMEFRPSLHLIM-VIZOYTHASA-N. The full InChI is InChI=1S/C13H8BrN3O5/c14-9-5-8(13(18)12(6-9)17(21)22)7-15-10-1-3-11(4-2-10)16(19)20/h1-7,18H/b15-7+.
What are the key properties of 4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
4-bromo-2-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 4-bromo-2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol is sourced from PubChem (CID 3908041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).