4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate

C14H7Cl2F2N2O4- — CID 7606925

IUPAC4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(OC(F)F)c(Cl)c2)c1[O-]
InChIInChI=1S/C14H8Cl2F2N2O4/c15-8-3-7(13(21)11(4-8)20(22)23)6-19-9-1-2-12(10(16)5-9)24-14(17)18/h1-6,14,21H/p-1/b19-6+
InChIKeyKWDDQPUALPAIAH-KPSZGOFPSA-M
MW376.12 g/mol
LogP4.33
Rot. Bonds5

About 4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate

4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate (PubChem CID 7606925) has the molecular formula C14H7Cl2F2N2O4- and a molecular weight of 376.12 g/mol. Its IUPAC name is 4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
PubChem CID7606925
Molecular FormulaC14H7Cl2F2N2O4-
Molecular Weight376.12 g/mol
Exact Mass374.98
IUPAC Name4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(OC(F)F)c(Cl)c2)c1[O-]
InChIInChI=1S/C14H8Cl2F2N2O4/c15-8-3-7(13(21)11(4-8)20(22)23)6-19-9-1-2-12(10(16)5-9)24-14(17)18/h1-6,14,21H/p-1/b19-6+
InChIKeyKWDDQPUALPAIAH-KPSZGOFPSA-M
XLogP4.33
TPSA87.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.12
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
4-chloro-2-[(3-chloro-4-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595288
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
2,4-dichloro-6-[(4-chloro-3-nitrophenyl)iminomethyl]phenol
CID 631330
5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
CID 171005168
2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate
CID 2185221
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
CID 7607922
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
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 4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate (CID 7606925) is 4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(OC(F)F)c(Cl)c2)c1[O-].
What is the InChIKey of 4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate?
The InChIKey is KWDDQPUALPAIAH-KPSZGOFPSA-M. The full InChI is InChI=1S/C14H8Cl2F2N2O4/c15-8-3-7(13(21)11(4-8)20(22)23)6-19-9-1-2-12(10(16)5-9)24-14(17)18/h1-6,14,21H/p-1/b19-6+.
What are the key properties of 4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate?
4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate has a molecular weight of 376.12 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7606925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).