1-pyridin-2-ylbutane-1,3-dione

C9H9NO2 — CID 12707221

IUPAC1-pyridin-2-ylbutane-1,3-dione
SMILESCC(=O)CC(=O)c1ccccn1
InChIInChI=1S/C9H9NO2/c1-7(11)6-9(12)8-4-2-3-5-10-8/h2-5H,6H2,1H3
InChIKeyZKPDXFCMHFRNQC-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.24
Rot. Bonds3

About 1-pyridin-2-ylbutane-1,3-dione

1-pyridin-2-ylbutane-1,3-dione (PubChem CID 12707221) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-pyridin-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name1-pyridin-2-ylbutane-1,3-dione
PubChem CID12707221
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name1-pyridin-2-ylbutane-1,3-dione
SMILESCC(=O)CC(=O)c1ccccn1
InChIInChI=1S/C9H9NO2/c1-7(11)6-9(12)8-4-2-3-5-10-8/h2-5H,6H2,1H3
InChIKeyZKPDXFCMHFRNQC-UHFFFAOYSA-N
XLogP1.24
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.24
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

4-methyl-1-pyridin-2-ylpentane-1,3-dione
CID 63319425
1-pyridin-2-ylethanone;1-pyridin-2-ylpropan-1-one
CID 89479479
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
propan-2-one;1-pyridin-2-ylethanone
CID 158043833
1-pyridin-2-ylethanone;dihydrochloride
CID 174550471
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
4-(methylamino)-1-pyridin-2-ylbutan-1-one
CID 83816768
molecular iodine;1-pyridin-2-ylethanone
CID 169427217

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-ylbutane-1,3-dione?
The IUPAC name of 1-pyridin-2-ylbutane-1,3-dione (CID 12707221) is 1-pyridin-2-ylbutane-1,3-dione.
What is the SMILES notation for 1-pyridin-2-ylbutane-1,3-dione?
The canonical SMILES for 1-pyridin-2-ylbutane-1,3-dione is CC(=O)CC(=O)c1ccccn1.
What is the InChIKey of 1-pyridin-2-ylbutane-1,3-dione?
The InChIKey is ZKPDXFCMHFRNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7(11)6-9(12)8-4-2-3-5-10-8/h2-5H,6H2,1H3.
What are the key properties of 1-pyridin-2-ylbutane-1,3-dione?
1-pyridin-2-ylbutane-1,3-dione has a molecular weight of 163.18 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-ylbutane-1,3-dione is sourced from PubChem (CID 12707221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).