N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide

C15H12ClNO3 — CID 4548622

IUPACN-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide
SMILESCOC(=O)c1ccc(C=[N+]([O-])c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClNO3/c1-20-15(18)12-4-2-11(3-5-12)10-17(19)14-8-6-13(16)7-9-14/h2-10H,1H3
InChIKeyIVKZQQWYOVGDJU-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.39
Rot. Bonds3

About N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide

N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide (PubChem CID 4548622) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide
PubChem CID4548622
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC NameN-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide
SMILESCOC(=O)c1ccc(C=[N+]([O-])c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClNO3/c1-20-15(18)12-4-2-11(3-5-12)10-17(19)14-8-6-13(16)7-9-14/h2-10H,1H3
InChIKeyIVKZQQWYOVGDJU-UHFFFAOYSA-N
XLogP3.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxycarbonylphenyl)-1-(4-methoxyphenyl)methanimine oxide
CID 14450679
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
N-(4-bromophenyl)-1-(4-chlorophenyl)methanimine oxide
CID 72947617
methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
CID 2793048
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
methyl 4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]benzoate
CID 5009121
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 4-[(E)-2-(3,5-dichloro-4-nitrophenyl)ethenyl]benzoate
CID 66738652
1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine
CID 159515207
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide?
The IUPAC name of N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide (CID 4548622) is N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide.
What is the SMILES notation for N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide?
The canonical SMILES for N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide is COC(=O)c1ccc(C=[N+]([O-])c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide?
The InChIKey is IVKZQQWYOVGDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-20-15(18)12-4-2-11(3-5-12)10-17(19)14-8-6-13(16)7-9-14/h2-10H,1H3.
What are the key properties of N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide?
N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide has a molecular weight of 289.72 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide is sourced from PubChem (CID 4548622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).