5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide

C9H13NO2 — CID 140979530

IUPAC5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide
SMILESCC1(C)C=CC(=O)C(C(N)=O)C1
InChIInChI=1S/C9H13NO2/c1-9(2)4-3-7(11)6(5-9)8(10)12/h3-4,6H,5H2,1-2H3,(H2,10,12)
InChIKeyWSLYYOHFZYYHFR-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.64
Rot. Bonds1

About 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide

5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide (PubChem CID 140979530) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide
PubChem CID140979530
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide
SMILESCC1(C)C=CC(=O)C(C(N)=O)C1
InChIInChI=1S/C9H13NO2/c1-9(2)4-3-7(11)6(5-9)8(10)12/h3-4,6H,5H2,1-2H3,(H2,10,12)
InChIKeyWSLYYOHFZYYHFR-UHFFFAOYSA-N
XLogP0.64
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320357
(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) butanoate
CID 18320264
(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate
CID 18320359
6-ethenyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320097
1-methyl-4-oxo-2,3-dihydropyridine-3-carboxamide
CID 175819139
4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one
CID 18320290
4,4-dimethyl-6-(1H-pyrrol-2-yl)cyclohex-2-en-1-one
CID 140979475
6-(diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320134
6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 140979496
4,4-dimethyl-6-(1,3-thiazol-2-yl)cyclohex-2-en-1-one
CID 18320148
(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
CID 13380302
methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate
CID 10632822

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide?
The IUPAC name of 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide (CID 140979530) is 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide?
The canonical SMILES for 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide is CC1(C)C=CC(=O)C(C(N)=O)C1.
What is the InChIKey of 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide?
The InChIKey is WSLYYOHFZYYHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(2)4-3-7(11)6(5-9)8(10)12/h3-4,6H,5H2,1-2H3,(H2,10,12).
What are the key properties of 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide?
5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide has a molecular weight of 167.21 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 140979530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).