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

C10H10ClNO2 — CID 10013386

IUPAC3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide
SMILESC/[N+]([O-])=C/CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO2/c1-12(14)7-6-10(13)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3/b12-7-
InChIKeyADHADTAWFJUAFD-GHXNOFRVSA-N
MW211.65 g/mol
LogP2.12
Rot. Bonds3

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

3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide (PubChem CID 10013386) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide
PubChem CID10013386
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide
SMILESC/[N+]([O-])=C/CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO2/c1-12(14)7-6-10(13)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3/b12-7-
InChIKeyADHADTAWFJUAFD-GHXNOFRVSA-N
XLogP2.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one
CID 162411590
acetaldehyde;2-bromo-1-(4-chlorophenyl)ethanone
CID 158415531
1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 87608045
1-(4-chlorophenyl)-2-[cyclohexyl(methyl)amino]ethanone
CID 43219367
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 2735795
1-(4-chlorophenyl)-3-(4-hydroxyphenyl)iminopropan-1-one
CID 3564747
1-(4-chlorophenyl)-2-nitrobutan-1-one
CID 11601047
2-butan-2-yloxy-1-(4-chlorophenyl)ethanone
CID 60902738
1-(4-chlorophenyl)octadecan-1-one
CID 3660100

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide?
The IUPAC name of 3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide (CID 10013386) is 3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide?
The canonical SMILES for 3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide is C/[N+]([O-])=C/CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide?
The InChIKey is ADHADTAWFJUAFD-GHXNOFRVSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-12(14)7-6-10(13)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3/b12-7-.
What are the key properties of 3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide?
3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide has a molecular weight of 211.65 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide is sourced from PubChem (CID 10013386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).