4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol

C13H8Br2N2O3 — CID 1042079

IUPAC4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(Br)cc2)c1O
InChIInChI=1S/C13H8Br2N2O3/c14-9-1-3-11(4-2-9)16-7-8-5-10(15)6-12(13(8)18)17(19)20/h1-7,18H/b16-7+
InChIKeyQBUCPFCOEZONJE-FRKPEAEDSA-N
MW400.03 g/mol
LogP4.58
Rot. Bonds3

About 4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol

4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol (PubChem CID 1042079) has the molecular formula C13H8Br2N2O3 and a molecular weight of 400.03 g/mol. Its IUPAC name is 4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol
PubChem CID1042079
Molecular FormulaC13H8Br2N2O3
Molecular Weight400.03 g/mol
Exact Mass397.89
IUPAC Name4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(Br)cc2)c1O
InChIInChI=1S/C13H8Br2N2O3/c14-9-1-3-11(4-2-9)16-7-8-5-10(15)6-12(13(8)18)17(19)20/h1-7,18H/b16-7+
InChIKeyQBUCPFCOEZONJE-FRKPEAEDSA-N
XLogP4.58
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.03
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(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
2-[(E)-[(4-Bromo-3-nitrophenyl)methylidene]amino]-4-methylphenol
CID 4067765

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol?
The IUPAC name of 4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol (CID 1042079) is 4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol is O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(Br)cc2)c1O.
What is the InChIKey of 4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol?
The InChIKey is QBUCPFCOEZONJE-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H8Br2N2O3/c14-9-1-3-11(4-2-9)16-7-8-5-10(15)6-12(13(8)18)17(19)20/h1-7,18H/b16-7+.
What are the key properties of 4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol?
4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol has a molecular weight of 400.03 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-bromophenyl)iminomethyl]-6-nitrophenol is sourced from PubChem (CID 1042079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).