sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride

C13H16NNaO2 — CID 173406675

IUPACsodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride
SMILESCC1(C)CC(=O)C(c2ccccn2)C(=O)C1.[H-].[Na+]
InChIInChI=1S/C13H15NO2.Na.H/c1-13(2)7-10(15)12(11(16)8-13)9-5-3-4-6-14-9;;/h3-6,12H,7-8H2,1-2H3;;/q;+1;-1
InChIKeyGDKQVXLLDQKCKN-UHFFFAOYSA-N
MW241.27 g/mol
LogP-0.76
Rot. Bonds1

About sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride

sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride (PubChem CID 173406675) has the molecular formula C13H16NNaO2 and a molecular weight of 241.27 g/mol. Its IUPAC name is sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride.

Molecular Properties

Compound Namesodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride
PubChem CID173406675
Molecular FormulaC13H16NNaO2
Molecular Weight241.27 g/mol
Exact Mass241.11
IUPAC Namesodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride
SMILESCC1(C)CC(=O)C(c2ccccn2)C(=O)C1.[H-].[Na+]
InChIInChI=1S/C13H15NO2.Na.H/c1-13(2)7-10(15)12(11(16)8-13)9-5-3-4-6-14-9;;/h3-6,12H,7-8H2,1-2H3;;/q;+1;-1
InChIKeyGDKQVXLLDQKCKN-UHFFFAOYSA-N
XLogP-0.76
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 5-0.76
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

CID 70432707
CID 70432707
potassium;5,5-dimethyl-2-pyrazin-2-ylcyclohexane-1,3-dione;hydride
CID 173406690
(3Z)-2-amino-3-(1-aminoethylidene)-7,7-dimethyl-4-pyridin-2-yl-6,8-dihydro-4H-quinolin-5-one
CID 144606883
5,7-dimethyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 5298472
(4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136842700
6,6-dimethyl-3-pyridin-2-yl-5,7-dihydro-1H-indazol-4-one
CID 155979817
(4R)-3,7,7-trimethyl-1-(4-methylphenyl)-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135914082
(6R)-3,9,9-trimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40513080
5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione
CID 149038728
pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105817
disodium;hydride;2-pyridin-2-ylpyridine
CID 174959125
4-[4,4-dimethyl-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide
CID 22917330

Frequently Asked Questions

What is the IUPAC name of sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride?
The IUPAC name of sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride (CID 173406675) is sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride.
What is the SMILES notation for sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride?
The canonical SMILES for sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride is CC1(C)CC(=O)C(c2ccccn2)C(=O)C1.[H-].[Na+].
What is the InChIKey of sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride?
The InChIKey is GDKQVXLLDQKCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.Na.H/c1-13(2)7-10(15)12(11(16)8-13)9-5-3-4-6-14-9;;/h3-6,12H,7-8H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride?
sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride has a molecular weight of 241.27 g/mol, XLogP of -0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5,5-dimethyl-2-pyridin-2-ylcyclohexane-1,3-dione;hydride is sourced from PubChem (CID 173406675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).