2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate

C13H7BrClN2O3- — CID 7601605

IUPAC2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccccc2Br)c1[O-]
InChIInChI=1S/C13H8BrClN2O3/c14-10-3-1-2-4-11(10)16-7-8-5-9(15)6-12(13(8)18)17(19)20/h1-7,18H/p-1/b16-7+
InChIKeyHPMGYDFBRMNGLM-FRKPEAEDSA-M
MW354.57 g/mol
LogP3.83
Rot. Bonds3

About 2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate

2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate (PubChem CID 7601605) has the molecular formula C13H7BrClN2O3- and a molecular weight of 354.57 g/mol. Its IUPAC name is 2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate.

Molecular Properties

Compound Name2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
PubChem CID7601605
Molecular FormulaC13H7BrClN2O3-
Molecular Weight354.57 g/mol
Exact Mass352.93
IUPAC Name2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccccc2Br)c1[O-]
InChIInChI=1S/C13H8BrClN2O3/c14-10-3-1-2-4-11(10)16-7-8-5-9(15)6-12(13(8)18)17(19)20/h1-7,18H/p-1/b16-7+
InChIKeyHPMGYDFBRMNGLM-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

4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-chloro-2-nitro-6-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7415322
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate
CID 7505665
4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
CID 7606925
4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate
CID 7609712

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate?
The IUPAC name of 2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate (CID 7601605) is 2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate.
What is the SMILES notation for 2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate?
The canonical SMILES for 2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccccc2Br)c1[O-].
What is the InChIKey of 2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate?
The InChIKey is HPMGYDFBRMNGLM-FRKPEAEDSA-M. The full InChI is InChI=1S/C13H8BrClN2O3/c14-10-3-1-2-4-11(10)16-7-8-5-9(15)6-12(13(8)18)17(19)20/h1-7,18H/p-1/b16-7+.
What are the key properties of 2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate?
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-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-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate is sourced from PubChem (CID 7601605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).