2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate

C10H15NO3 — CID 2246720

IUPAC2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate
SMILESCC1(C)CC(=O)C/C(=[NH+]\CC(=O)[O-])C1
InChIInChI=1S/C10H15NO3/c1-10(2)4-7(3-8(12)5-10)11-6-9(13)14/h3-6H2,1-2H3,(H,13,14)/b11-7+
InChIKeyJSNGOAWUNRWXKD-YRNVUSSQSA-N
MW197.23 g/mol
LogP-1.96
Rot. Bonds2

About 2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate

2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate (PubChem CID 2246720) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate.

Molecular Properties

Compound Name2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate
PubChem CID2246720
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate
SMILESCC1(C)CC(=O)C/C(=[NH+]\CC(=O)[O-])C1
InChIInChI=1S/C10H15NO3/c1-10(2)4-7(3-8(12)5-10)11-6-9(13)14/h3-6H2,1-2H3,(H,13,14)/b11-7+
InChIKeyJSNGOAWUNRWXKD-YRNVUSSQSA-N
XLogP-1.96
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate?
The IUPAC name of 2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate (CID 2246720) is 2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate.
What is the SMILES notation for 2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate?
The canonical SMILES for 2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate is CC1(C)CC(=O)C/C(=[NH+]\CC(=O)[O-])C1.
What is the InChIKey of 2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate?
The InChIKey is JSNGOAWUNRWXKD-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2)4-7(3-8(12)5-10)11-6-9(13)14/h3-6H2,1-2H3,(H,13,14)/b11-7+.
What are the key properties of 2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate?
2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate has a molecular weight of 197.23 g/mol, XLogP of -1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-5-oxocyclohexylidene)azaniumylacetate is sourced from PubChem (CID 2246720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).