4,5-dimethyl-2H-pyridin-3-one

C7H9NO — CID 89166537

IUPAC4,5-dimethyl-2H-pyridin-3-one
SMILESCC1=C(C)C(=O)CN=C1
InChIInChI=1S/C7H9NO/c1-5-3-8-4-7(9)6(5)2/h3H,4H2,1-2H3
InChIKeyOALGMUMCRMYFAJ-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.98
Rot. Bonds

About 4,5-dimethyl-2H-pyridin-3-one

4,5-dimethyl-2H-pyridin-3-one (PubChem CID 89166537) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 4,5-dimethyl-2H-pyridin-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2H-pyridin-3-one
PubChem CID89166537
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name4,5-dimethyl-2H-pyridin-3-one
SMILESCC1=C(C)C(=O)CN=C1
InChIInChI=1S/C7H9NO/c1-5-3-8-4-7(9)6(5)2/h3H,4H2,1-2H3
InChIKeyOALGMUMCRMYFAJ-UHFFFAOYSA-N
XLogP0.98
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2H-pyridin-3-one?
The IUPAC name of 4,5-dimethyl-2H-pyridin-3-one (CID 89166537) is 4,5-dimethyl-2H-pyridin-3-one.
What is the SMILES notation for 4,5-dimethyl-2H-pyridin-3-one?
The canonical SMILES for 4,5-dimethyl-2H-pyridin-3-one is CC1=C(C)C(=O)CN=C1.
What is the InChIKey of 4,5-dimethyl-2H-pyridin-3-one?
The InChIKey is OALGMUMCRMYFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-5-3-8-4-7(9)6(5)2/h3H,4H2,1-2H3.
What are the key properties of 4,5-dimethyl-2H-pyridin-3-one?
4,5-dimethyl-2H-pyridin-3-one has a molecular weight of 123.15 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2H-pyridin-3-one is sourced from PubChem (CID 89166537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).