5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione

C12H13NO2 — CID 149038728

IUPAC5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione
SMILESCC1(c2ccccn2)CC(=O)CC(=O)C1
InChIInChI=1S/C12H13NO2/c1-12(11-4-2-3-5-13-11)7-9(14)6-10(15)8-12/h2-5H,6-8H2,1H3
InChIKeyQHDMHGSHSRGDJM-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.66
Rot. Bonds1

About 5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione

5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione (PubChem CID 149038728) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione
PubChem CID149038728
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione
SMILESCC1(c2ccccn2)CC(=O)CC(=O)C1
InChIInChI=1S/C12H13NO2/c1-12(11-4-2-3-5-13-11)7-9(14)6-10(15)8-12/h2-5H,6-8H2,1H3
InChIKeyQHDMHGSHSRGDJM-UHFFFAOYSA-N
XLogP1.66
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione?
The IUPAC name of 5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione (CID 149038728) is 5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione.
What is the SMILES notation for 5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione?
The canonical SMILES for 5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione is CC1(c2ccccn2)CC(=O)CC(=O)C1.
What is the InChIKey of 5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione?
The InChIKey is QHDMHGSHSRGDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(11-4-2-3-5-13-11)7-9(14)6-10(15)8-12/h2-5H,6-8H2,1H3.
What are the key properties of 5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione?
5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione has a molecular weight of 203.24 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione is sourced from PubChem (CID 149038728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).