2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate

C14H10ClN2O3- — CID 7606291

IUPAC2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccccc2Cl)c1
InChIInChI=1S/C14H11ClN2O3/c15-13-4-2-1-3-10(13)8-16-9-11-7-12(17(19)20)5-6-14(11)18/h1-7,9,18H,8H2/p-1/b16-9+
InChIKeyLKGRWAZSADKORT-CXUHLZMHSA-M
MW289.70 g/mol
LogP2.94
Rot. Bonds4

About 2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate

2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate (PubChem CID 7606291) has the molecular formula C14H10ClN2O3- and a molecular weight of 289.70 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
PubChem CID7606291
Molecular FormulaC14H10ClN2O3-
Molecular Weight289.70 g/mol
Exact Mass289.04
IUPAC Name2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccccc2Cl)c1
InChIInChI=1S/C14H11ClN2O3/c15-13-4-2-1-3-10(13)8-16-9-11-7-12(17(19)20)5-6-14(11)18/h1-7,9,18H,8H2/p-1/b16-9+
InChIKeyLKGRWAZSADKORT-CXUHLZMHSA-M
XLogP2.94
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 52.94
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-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate
CID 7666580
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
chlorocopper(1+);2-[2-(2-hydroxyethylamino)ethyliminomethyl]-4-nitrophenolate
CID 46838697
4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
CID 7610967
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate (CID 7606291) is 2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccccc2Cl)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate?
The InChIKey is LKGRWAZSADKORT-CXUHLZMHSA-M. The full InChI is InChI=1S/C14H11ClN2O3/c15-13-4-2-1-3-10(13)8-16-9-11-7-12(17(19)20)5-6-14(11)18/h1-7,9,18H,8H2/p-1/b16-9+.
What are the key properties of 2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate?
2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate has a molecular weight of 289.70 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7606291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).