4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate

C14H9ClFN2O3- — CID 7607837

IUPAC4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
SMILESCc1cc(F)ccc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C14H10ClFN2O3/c1-8-4-11(16)2-3-12(8)17-7-9-5-10(15)6-13(14(9)19)18(20)21/h2-7,19H,1H3/p-1/b17-7+
InChIKeyCKIXQWHFXWLFQF-REZTVBANSA-M
MW307.69 g/mol
LogP3.52
Rot. Bonds3

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

4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate (PubChem CID 7607837) has the molecular formula C14H9ClFN2O3- and a molecular weight of 307.69 g/mol. Its IUPAC name is 4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
PubChem CID7607837
Molecular FormulaC14H9ClFN2O3-
Molecular Weight307.69 g/mol
Exact Mass307.03
IUPAC Name4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
SMILESCc1cc(F)ccc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C14H10ClFN2O3/c1-8-4-11(16)2-3-12(8)17-7-9-5-10(15)6-13(14(9)19)18(20)21/h2-7,19H,1H3/p-1/b17-7+
InChIKeyCKIXQWHFXWLFQF-REZTVBANSA-M
XLogP3.52
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.52
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-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
CID 7607922
4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
CID 7505767
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate
CID 7505665
4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126
2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate
CID 7067911
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
CID 7606925

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate (CID 7607837) is 4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate is Cc1cc(F)ccc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate?
The InChIKey is CKIXQWHFXWLFQF-REZTVBANSA-M. The full InChI is InChI=1S/C14H10ClFN2O3/c1-8-4-11(16)2-3-12(8)17-7-9-5-10(15)6-13(14(9)19)18(20)21/h2-7,19H,1H3/p-1/b17-7+.
What are the key properties of 4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate?
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate has a molecular weight of 307.69 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7607837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).