4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate

C15H12ClN2O5- — CID 7606032

IUPAC4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
SMILESCOc1cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc(OC)c1
InChIInChI=1S/C15H13ClN2O5/c1-22-12-5-11(6-13(7-12)23-2)17-8-9-3-10(16)4-14(15(9)19)18(20)21/h3-8,19H,1-2H3/p-1/b17-8+
InChIKeyHOHXBBZSFYVCQX-CAOOACKPSA-M
MW335.72 g/mol
LogP3.09
Rot. Bonds5

About 4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate

4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate (PubChem CID 7606032) has the molecular formula C15H12ClN2O5- and a molecular weight of 335.72 g/mol. Its IUPAC name is 4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
PubChem CID7606032
Molecular FormulaC15H12ClN2O5-
Molecular Weight335.72 g/mol
Exact Mass335.04
IUPAC Name4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
SMILESCOc1cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc(OC)c1
InChIInChI=1S/C15H13ClN2O5/c1-22-12-5-11(6-13(7-12)23-2)17-8-9-3-10(16)4-14(15(9)19)18(20)21/h3-8,19H,1-2H3/p-1/b17-8+
InChIKeyHOHXBBZSFYVCQX-CAOOACKPSA-M
XLogP3.09
TPSA97.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate
CID 2185221
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
CID 7606925
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595460
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
CID 7607922
4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate
CID 7609712
4-chloro-2,6-dinitrophenolate
CID 36690453

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate (CID 7606032) is 4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate is COc1cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc(OC)c1.
What is the InChIKey of 4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate?
The InChIKey is HOHXBBZSFYVCQX-CAOOACKPSA-M. The full InChI is InChI=1S/C15H13ClN2O5/c1-22-12-5-11(6-13(7-12)23-2)17-8-9-3-10(16)4-14(15(9)19)18(20)21/h3-8,19H,1-2H3/p-1/b17-8+.
What are the key properties of 4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate?
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate has a molecular weight of 335.72 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7606032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).