4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate

C15H11ClFN2O3- — CID 7505767

IUPAC4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/CCc2cccc(F)c2)c1[O-]
InChIInChI=1S/C15H12ClFN2O3/c16-12-7-11(15(20)14(8-12)19(21)22)9-18-5-4-10-2-1-3-13(17)6-10/h1-3,6-9,20H,4-5H2/p-1/b18-9+
InChIKeyUWRWJHSBCHMKSM-GIJQJNRQSA-M
MW321.72 g/mol
LogP3.12
Rot. Bonds5

About 4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate

4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate (PubChem CID 7505767) has the molecular formula C15H11ClFN2O3- and a molecular weight of 321.72 g/mol. Its IUPAC name is 4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
PubChem CID7505767
Molecular FormulaC15H11ClFN2O3-
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/CCc2cccc(F)c2)c1[O-]
InChIInChI=1S/C15H12ClFN2O3/c16-12-7-11(15(20)14(8-12)19(21)22)9-18-5-4-10-2-1-3-13(17)6-10/h1-3,6-9,20H,4-5H2/p-1/b18-9+
InChIKeyUWRWJHSBCHMKSM-GIJQJNRQSA-M
XLogP3.12
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.12
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-nitrophenolate
CID 7607922
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate
CID 7606115
4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol
CID 135818048
4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
CID 7606414
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-nitro-6-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7415322
4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate
CID 7610126
4-chloro-1-[(3-fluorophenyl)methoxy]-2-nitrobenzene
CID 52891645
4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126
4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate
CID 7607445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate (CID 7505767) is 4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N/CCc2cccc(F)c2)c1[O-].
What is the InChIKey of 4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate?
The InChIKey is UWRWJHSBCHMKSM-GIJQJNRQSA-M. The full InChI is InChI=1S/C15H12ClFN2O3/c16-12-7-11(15(20)14(8-12)19(21)22)9-18-5-4-10-2-1-3-13(17)6-10/h1-3,6-9,20H,4-5H2/p-1/b18-9+.
What are the key properties of 4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate?
4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate has a molecular weight of 321.72 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7505767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).