5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one

C12H19NO2 — CID 91159834

IUPAC5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one
SMILESCC1N=C(C(=O)C(C)(C)C)C(=O)C1(C)C
InChIInChI=1S/C12H19NO2/c1-7-12(5,6)10(15)8(13-7)9(14)11(2,3)4/h7H,1-6H3
InChIKeyXXTXGFHUHOBBAG-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.04
Rot. Bonds1

About 5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one

5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one (PubChem CID 91159834) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one
PubChem CID91159834
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one
SMILESCC1N=C(C(=O)C(C)(C)C)C(=O)C1(C)C
InChIInChI=1S/C12H19NO2/c1-7-12(5,6)10(15)8(13-7)9(14)11(2,3)4/h7H,1-6H3
InChIKeyXXTXGFHUHOBBAG-UHFFFAOYSA-N
XLogP2.04
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-Ditert-butyl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067701
2-Tert-butyl-3-propan-2-yl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067739
1-(1-Acetylcyclohexyl)-3-(methylideneamino)butan-1-one
CID 139379241
1-(3,4-dihydro-2H-pyrrol-5-yl)-3,3-dimethylbutan-1-one
CID 83963292
1-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylhexan-2-one
CID 160719899

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one?
The IUPAC name of 5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one (CID 91159834) is 5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one.
What is the SMILES notation for 5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one?
The canonical SMILES for 5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one is CC1N=C(C(=O)C(C)(C)C)C(=O)C1(C)C.
What is the InChIKey of 5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one?
The InChIKey is XXTXGFHUHOBBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-7-12(5,6)10(15)8(13-7)9(14)11(2,3)4/h7H,1-6H3.
What are the key properties of 5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one?
5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one has a molecular weight of 209.29 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoyl)-2,3,3-trimethyl-2H-pyrrol-4-one is sourced from PubChem (CID 91159834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).