4-methyl-1-pyridin-2-ylpentane-1,3-dione

C11H13NO2 — CID 63319425

IUPAC4-methyl-1-pyridin-2-ylpentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)c1ccccn1
InChIInChI=1S/C11H13NO2/c1-8(2)10(13)7-11(14)9-5-3-4-6-12-9/h3-6,8H,7H2,1-2H3
InChIKeyRHFDZIHSWIEIIE-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.88
Rot. Bonds4

About 4-methyl-1-pyridin-2-ylpentane-1,3-dione

4-methyl-1-pyridin-2-ylpentane-1,3-dione (PubChem CID 63319425) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-methyl-1-pyridin-2-ylpentane-1,3-dione.

Molecular Properties

Compound Name4-methyl-1-pyridin-2-ylpentane-1,3-dione
PubChem CID63319425
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-methyl-1-pyridin-2-ylpentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)c1ccccn1
InChIInChI=1S/C11H13NO2/c1-8(2)10(13)7-11(14)9-5-3-4-6-12-9/h3-6,8H,7H2,1-2H3
InChIKeyRHFDZIHSWIEIIE-UHFFFAOYSA-N
XLogP1.88
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-2-ylbutane-1,3-dione
CID 12707221
(3S)-3-amino-4-methyl-1-pyridin-2-ylpentan-1-one
CID 89242036
1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione
CID 117060151
3-hydroxy-3-methyl-1-pyridin-2-ylbutan-1-one
CID 175849018
butane;ethane;1-pyridin-2-ylpropan-1-one
CID 144892300
methane;3-methyl-1-pyridin-2-ylbutan-2-one
CID 159764567
3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one
CID 24723559
3-amino-1-pyridin-2-ylpropan-1-one
CID 45079500
3-(2,6-diethylphenyl)imino-1-pyridin-2-ylbutan-1-one
CID 141062715
4,4-dimethyl-1-pyridin-2-ylpentan-1-one
CID 62620197
1-pyridin-2-ylethanone;1-pyridin-2-ylpropan-1-one
CID 89479479
2-(4-methylsulfonylphenyl)-1-pyridin-2-ylethanone
CID 22350079

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-pyridin-2-ylpentane-1,3-dione?
The IUPAC name of 4-methyl-1-pyridin-2-ylpentane-1,3-dione (CID 63319425) is 4-methyl-1-pyridin-2-ylpentane-1,3-dione.
What is the SMILES notation for 4-methyl-1-pyridin-2-ylpentane-1,3-dione?
The canonical SMILES for 4-methyl-1-pyridin-2-ylpentane-1,3-dione is CC(C)C(=O)CC(=O)c1ccccn1.
What is the InChIKey of 4-methyl-1-pyridin-2-ylpentane-1,3-dione?
The InChIKey is RHFDZIHSWIEIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(2)10(13)7-11(14)9-5-3-4-6-12-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-methyl-1-pyridin-2-ylpentane-1,3-dione?
4-methyl-1-pyridin-2-ylpentane-1,3-dione has a molecular weight of 191.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-pyridin-2-ylpentane-1,3-dione is sourced from PubChem (CID 63319425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).