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

C13H8ClN2O3- — CID 7605518

IUPAC2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc(Cl)c2)c1
InChIInChI=1S/C13H9ClN2O3/c14-10-2-1-3-11(7-10)15-8-9-6-12(16(18)19)4-5-13(9)17/h1-8,17H/p-1/b15-8+
InChIKeyRIZSGWHYILYJNE-OVCLIPMQSA-M
MW275.67 g/mol
LogP3.07
Rot. Bonds3

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

2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate (PubChem CID 7605518) has the molecular formula C13H8ClN2O3- and a molecular weight of 275.67 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
PubChem CID7605518
Molecular FormulaC13H8ClN2O3-
Molecular Weight275.67 g/mol
Exact Mass275.02
IUPAC Name2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc(Cl)c2)c1
InChIInChI=1S/C13H9ClN2O3/c14-10-2-1-3-11(7-10)15-8-9-6-12(16(18)19)4-5-13(9)17/h1-8,17H/p-1/b15-8+
InChIKeyRIZSGWHYILYJNE-OVCLIPMQSA-M
XLogP3.07
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.67
LogP ≤ 53.07
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-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227
zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
CID 139056549
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
3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 794489
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
1-(2,3-dichlorophenyl)-N-(3-nitrophenyl)methanimine
CID 794832
4-nitro-2-(quinolin-8-yliminomethyl)phenolate
CID 2223529
2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate
CID 6964779
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine
CID 126118582
N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126137657

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate (CID 7605518) is 2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate?
The InChIKey is RIZSGWHYILYJNE-OVCLIPMQSA-M. The full InChI is InChI=1S/C13H9ClN2O3/c14-10-2-1-3-11(7-10)15-8-9-6-12(16(18)19)4-5-13(9)17/h1-8,17H/p-1/b15-8+.
What are the key properties of 2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate?
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate has a molecular weight of 275.67 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7605518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).