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

C15H12ClN2O4- — CID 7983562

IUPAC4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
SMILESCCOc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C15H13ClN2O4/c1-2-22-13-5-3-12(4-6-13)17-9-10-7-11(16)8-14(15(10)19)18(20)21/h3-9,19H,2H2,1H3/p-1/b17-9+
InChIKeyWHBYDKIMJIPZFC-RQZCQDPDSA-M
MW319.72 g/mol
LogP3.47
Rot. Bonds5

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

4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate (PubChem CID 7983562) has the molecular formula C15H12ClN2O4- and a molecular weight of 319.72 g/mol. Its IUPAC name is 4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
PubChem CID7983562
Molecular FormulaC15H12ClN2O4-
Molecular Weight319.72 g/mol
Exact Mass319.05
IUPAC Name4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
SMILESCCOc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C15H13ClN2O4/c1-2-22-13-5-3-12(4-6-13)17-9-10-7-11(16)8-14(15(10)19)18(20)21/h3-9,19H,2H2,1H3/p-1/b17-9+
InChIKeyWHBYDKIMJIPZFC-RQZCQDPDSA-M
XLogP3.47
TPSA87.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.47
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-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
N-(4-chloro-3-nitrophenyl)-1-(4-ethoxyphenyl)methanimine
CID 767231
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
CID 7606925
2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate
CID 2185221
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate (CID 7983562) is 4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate is CCOc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1.
What is the InChIKey of 4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate?
The InChIKey is WHBYDKIMJIPZFC-RQZCQDPDSA-M. The full InChI is InChI=1S/C15H13ClN2O4/c1-2-22-13-5-3-12(4-6-13)17-9-10-7-11(16)8-14(15(10)19)18(20)21/h3-9,19H,2H2,1H3/p-1/b17-9+.
What are the key properties of 4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate?
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate has a molecular weight of 319.72 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7983562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).