2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

C12H19NO3 — CID 7358621

IUPAC2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESC/C(=N\CCO)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H19NO3/c1-8(13-4-5-14)11-9(15)6-12(2,3)7-10(11)16/h11,14H,4-7H2,1-3H3/b13-8+
InChIKeyJMBZXLUFYCLVPQ-MDWZMJQESA-N
MW225.29 g/mol
LogP1.01
Rot. Bonds3

About 2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7358621) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7358621
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESC/C(=N\CCO)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C12H19NO3/c1-8(13-4-5-14)11-9(15)6-12(2,3)7-10(11)16/h11,14H,4-7H2,1-3H3/b13-8+
InChIKeyJMBZXLUFYCLVPQ-MDWZMJQESA-N
XLogP1.01
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7358621) is 2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is C/C(=N\CCO)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is JMBZXLUFYCLVPQ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(13-4-5-14)11-9(15)6-12(2,3)7-10(11)16/h11,14H,4-7H2,1-3H3/b13-8+.
What are the key properties of 2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 225.29 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7358621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).