3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide

C11H13NO3 — CID 10035920

IUPAC3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide
SMILESCOc1ccc(C(=O)C/C=[N+](/C)[O-])cc1
InChIInChI=1S/C11H13NO3/c1-12(14)8-7-11(13)9-3-5-10(15-2)6-4-9/h3-6,8H,7H2,1-2H3/b12-8-
InChIKeyHTVVVTLWHLDZQB-WQLSENKSSA-N
MW207.23 g/mol
LogP1.48
Rot. Bonds4

About 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide

3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide (PubChem CID 10035920) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide
PubChem CID10035920
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide
SMILESCOc1ccc(C(=O)C/C=[N+](/C)[O-])cc1
InChIInChI=1S/C11H13NO3/c1-12(14)8-7-11(13)9-3-5-10(15-2)6-4-9/h3-6,8H,7H2,1-2H3/b12-8-
InChIKeyHTVVVTLWHLDZQB-WQLSENKSSA-N
XLogP1.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.48
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'}

Analyze 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
N,4-bis(4-methoxyphenyl)-2,4-dioxobutanamide
CID 6424832
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-dimethyl-λ4-selanyl]ethanone
CID 21357126
4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid
CID 7584169
2-methoxy-1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 82053413
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene
CID 146168276

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide?
The IUPAC name of 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide (CID 10035920) is 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide is COc1ccc(C(=O)C/C=[N+](/C)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide?
The InChIKey is HTVVVTLWHLDZQB-WQLSENKSSA-N. The full InChI is InChI=1S/C11H13NO3/c1-12(14)8-7-11(13)9-3-5-10(15-2)6-4-9/h3-6,8H,7H2,1-2H3/b12-8-.
What are the key properties of 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide?
3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide has a molecular weight of 207.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-methyl-3-oxopropan-1-imine oxide is sourced from PubChem (CID 10035920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).