2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one

C12H19NO2 — CID 59808980

IUPAC2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one
SMILESCC1=C(/C(C)=N\O)C(=O)C(C)(C)CC1C
InChIInChI=1S/C12H19NO2/c1-7-6-12(4,5)11(14)10(8(7)2)9(3)13-15/h7,15H,6H2,1-5H3/b13-9-
InChIKeyXHBVSOJBYUOEEV-LCYFTJDESA-N
MW209.29 g/mol
LogP2.79
Rot. Bonds1

About 2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one

2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one (PubChem CID 59808980) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one
PubChem CID59808980
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one
SMILESCC1=C(/C(C)=N\O)C(=O)C(C)(C)CC1C
InChIInChI=1S/C12H19NO2/c1-7-6-12(4,5)11(14)10(8(7)2)9(3)13-15/h7,15H,6H2,1-5H3/b13-9-
InChIKeyXHBVSOJBYUOEEV-LCYFTJDESA-N
XLogP2.79
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one (CID 59808980) is 2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one is CC1=C(/C(C)=N\O)C(=O)C(C)(C)CC1C.
What is the InChIKey of 2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one?
The InChIKey is XHBVSOJBYUOEEV-LCYFTJDESA-N. The full InChI is InChI=1S/C12H19NO2/c1-7-6-12(4,5)11(14)10(8(7)2)9(3)13-15/h7,15H,6H2,1-5H3/b13-9-.
What are the key properties of 2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one?
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one has a molecular weight of 209.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,4,6,6-tetramethylcyclohex-2-en-1-one is sourced from PubChem (CID 59808980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).