1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide

C10H15NO3 — CID 3555444

IUPAC1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide
SMILESC[N+]([O-])=CC1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C10H15NO3/c1-10(2)4-8(12)7(6-11(3)14)9(13)5-10/h6-7H,4-5H2,1-3H3
InChIKeyNZQFJDBNSOOVFT-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.77
Rot. Bonds1

About 1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide

1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide (PubChem CID 3555444) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide
PubChem CID3555444
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide
SMILESC[N+]([O-])=CC1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C10H15NO3/c1-10(2)4-8(12)7(6-11(3)14)9(13)5-10/h6-7H,4-5H2,1-3H3
InChIKeyNZQFJDBNSOOVFT-UHFFFAOYSA-N
XLogP0.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide?
The IUPAC name of 1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide (CID 3555444) is 1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide.
What is the SMILES notation for 1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide?
The canonical SMILES for 1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide is C[N+]([O-])=CC1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide?
The InChIKey is NZQFJDBNSOOVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2)4-8(12)7(6-11(3)14)9(13)5-10/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide?
1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide has a molecular weight of 197.23 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide is sourced from PubChem (CID 3555444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).