2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate

C13H7BrClN2O3- — CID 2185227

IUPAC2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C13H8BrClN2O3/c14-11-3-1-9(6-12(11)15)16-7-8-5-10(17(19)20)2-4-13(8)18/h1-7,18H/p-1/b16-7+
InChIKeyCCQSTFAVWQGFRM-FRKPEAEDSA-M
MW354.57 g/mol
LogP3.83
Rot. Bonds3

About 2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate

2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate (PubChem CID 2185227) has the molecular formula C13H7BrClN2O3- and a molecular weight of 354.57 g/mol. Its IUPAC name is 2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
PubChem CID2185227
Molecular FormulaC13H7BrClN2O3-
Molecular Weight354.57 g/mol
Exact Mass352.93
IUPAC Name2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C13H8BrClN2O3/c14-11-3-1-9(6-12(11)15)16-7-8-5-10(17(19)20)2-4-13(8)18/h1-7,18H/p-1/b16-7+
InChIKeyCCQSTFAVWQGFRM-FRKPEAEDSA-M
XLogP3.83
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
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

2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate
CID 7637601
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
1-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)methanimine
CID 792316
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
4-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 693503
lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)
CID 170840880

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate (CID 2185227) is 2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of 2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate?
The InChIKey is CCQSTFAVWQGFRM-FRKPEAEDSA-M. The full InChI is InChI=1S/C13H8BrClN2O3/c14-11-3-1-9(6-12(11)15)16-7-8-5-10(17(19)20)2-4-13(8)18/h1-7,18H/p-1/b16-7+.
What are the key properties of 2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate?
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate has a molecular weight of 354.57 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 2185227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).