4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate

C15H11ClFN2O3- — CID 7607922

IUPAC4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
SMILESC[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(F)cc1
InChIInChI=1S/C15H12ClFN2O3/c1-9(10-2-4-13(17)5-3-10)18-8-11-6-12(16)7-14(15(11)20)19(21)22/h2-9,20H,1H3/p-1/b18-8+/t9-/m1/s1
InChIKeyATNVLRRYXYRGET-SEYNJHBTSA-M
MW321.72 g/mol
LogP3.64
Rot. Bonds4

About 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate

4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate (PubChem CID 7607922) has the molecular formula C15H11ClFN2O3- and a molecular weight of 321.72 g/mol. Its IUPAC name is 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
PubChem CID7607922
Molecular FormulaC15H11ClFN2O3-
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
SMILESC[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(F)cc1
InChIInChI=1S/C15H12ClFN2O3/c1-9(10-2-4-13(17)5-3-10)18-8-11-6-12(16)7-14(15(11)20)19(21)22/h2-9,20H,1H3/p-1/b18-8+/t9-/m1/s1
InChIKeyATNVLRRYXYRGET-SEYNJHBTSA-M
XLogP3.64
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.64
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-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenol
CID 135596145
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
CID 7505767
4-chloro-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]iminomethyl]-6-nitrophenol
CID 135596003
4-chloro-2,6-dinitrophenolate
CID 36690453
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol
CID 135595809
4-chloro-2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol
CID 135595808
4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
CID 7606925
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate (CID 7607922) is 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate is C[C@@H](/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate?
The InChIKey is ATNVLRRYXYRGET-SEYNJHBTSA-M. The full InChI is InChI=1S/C15H12ClFN2O3/c1-9(10-2-4-13(17)5-3-10)18-8-11-6-12(16)7-14(15(11)20)19(21)22/h2-9,20H,1H3/p-1/b18-8+/t9-/m1/s1.
What are the key properties of 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate?
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate has a molecular weight of 321.72 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7607922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).