3-(3-methylbut-2-enyl)-1H-pyridin-2-one

C10H13NO — CID 170905325

IUPAC3-(3-methylbut-2-enyl)-1H-pyridin-2-one
SMILESCC(C)=CCc1ccc[nH]c1=O
InChIInChI=1S/C10H13NO/c1-8(2)5-6-9-4-3-7-11-10(9)12/h3-5,7H,6H2,1-2H3,(H,11,12)
InChIKeyMGSQDYOKPVDLLJ-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.88
Rot. Bonds2

About 3-(3-methylbut-2-enyl)-1H-pyridin-2-one

3-(3-methylbut-2-enyl)-1H-pyridin-2-one (PubChem CID 170905325) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-1H-pyridin-2-one
PubChem CID170905325
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-(3-methylbut-2-enyl)-1H-pyridin-2-one
SMILESCC(C)=CCc1ccc[nH]c1=O
InChIInChI=1S/C10H13NO/c1-8(2)5-6-9-4-3-7-11-10(9)12/h3-5,7H,6H2,1-2H3,(H,11,12)
InChIKeyMGSQDYOKPVDLLJ-UHFFFAOYSA-N
XLogP1.88
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)-1H-pyridin-2-one?
The IUPAC name of 3-(3-methylbut-2-enyl)-1H-pyridin-2-one (CID 170905325) is 3-(3-methylbut-2-enyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(3-methylbut-2-enyl)-1H-pyridin-2-one is CC(C)=CCc1ccc[nH]c1=O.
What is the InChIKey of 3-(3-methylbut-2-enyl)-1H-pyridin-2-one?
The InChIKey is MGSQDYOKPVDLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8(2)5-6-9-4-3-7-11-10(9)12/h3-5,7H,6H2,1-2H3,(H,11,12).
What are the key properties of 3-(3-methylbut-2-enyl)-1H-pyridin-2-one?
3-(3-methylbut-2-enyl)-1H-pyridin-2-one has a molecular weight of 163.22 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-1H-pyridin-2-one is sourced from PubChem (CID 170905325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).