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

C13H7ClFN2O3- — CID 6921906

IUPAC4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(F)cc2)c1[O-]
InChIInChI=1S/C13H8ClFN2O3/c14-9-5-8(13(18)12(6-9)17(19)20)7-16-11-3-1-10(15)2-4-11/h1-7,18H/p-1/b16-7+
InChIKeyKOGVOOKKLMSIIU-FRKPEAEDSA-M
MW293.66 g/mol
LogP3.21
Rot. Bonds3

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

4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate (PubChem CID 6921906) has the molecular formula C13H7ClFN2O3- and a molecular weight of 293.66 g/mol. Its IUPAC name is 4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
PubChem CID6921906
Molecular FormulaC13H7ClFN2O3-
Molecular Weight293.66 g/mol
Exact Mass293.01
IUPAC Name4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(F)cc2)c1[O-]
InChIInChI=1S/C13H8ClFN2O3/c14-9-5-8(13(18)12(6-9)17(19)20)7-16-11-3-1-10(15)2-4-11/h1-7,18H/p-1/b16-7+
InChIKeyKOGVOOKKLMSIIU-FRKPEAEDSA-M
XLogP3.21
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.66
LogP ≤ 53.21
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-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
CID 7607922
4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
CID 7606925
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
N-(4-fluorophenyl)-1-(2-nitrophenyl)methanimine
CID 794265
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
1-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)methanimine
CID 792316
4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
CID 7505767
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate (CID 6921906) is 4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(F)cc2)c1[O-].
What is the InChIKey of 4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate?
The InChIKey is KOGVOOKKLMSIIU-FRKPEAEDSA-M. The full InChI is InChI=1S/C13H8ClFN2O3/c14-9-5-8(13(18)12(6-9)17(19)20)7-16-11-3-1-10(15)2-4-11/h1-7,18H/p-1/b16-7+.
What are the key properties of 4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate?
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate has a molecular weight of 293.66 g/mol, XLogP of 3.21, 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-fluorophenyl)iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 6921906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).