3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one

C12H17NO2 — CID 58286884

IUPAC3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one
SMILESCn1cccc(C(=O)CC(C)(C)C)c1=O
InChIInChI=1S/C12H17NO2/c1-12(2,3)8-10(14)9-6-5-7-13(4)11(9)15/h5-7H,8H2,1-4H3
InChIKeyBJMPKIXULYWGNM-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.00
Rot. Bonds2

About 3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one

3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one (PubChem CID 58286884) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one
PubChem CID58286884
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one
SMILESCn1cccc(C(=O)CC(C)(C)C)c1=O
InChIInChI=1S/C12H17NO2/c1-12(2,3)8-10(14)9-6-5-7-13(4)11(9)15/h5-7H,8H2,1-4H3
InChIKeyBJMPKIXULYWGNM-UHFFFAOYSA-N
XLogP2.00
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one?
The IUPAC name of 3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one (CID 58286884) is 3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one.
What is the SMILES notation for 3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one?
The canonical SMILES for 3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one is Cn1cccc(C(=O)CC(C)(C)C)c1=O.
What is the InChIKey of 3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one?
The InChIKey is BJMPKIXULYWGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)8-10(14)9-6-5-7-13(4)11(9)15/h5-7H,8H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one?
3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one has a molecular weight of 207.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutanoyl)-1-methylpyridin-2-one is sourced from PubChem (CID 58286884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).