sodium cyclohexane-1,3-dione

C6H7NaO2 — CID 56842219

IUPACsodium cyclohexane-1,3-dione
SMILESO=C1[CH-]C(=O)CCC1.[Na+]
InChIInChI=1S/C6H7O2.Na/c7-5-2-1-3-6(8)4-5;/h4H,1-3H2;/q-1;+1
InChIKeyDWXRESUIDQOZEV-UHFFFAOYSA-N
MW134.11 g/mol
LogP-2.48
Rot. Bonds

About sodium cyclohexane-1,3-dione

sodium cyclohexane-1,3-dione (PubChem CID 56842219) has the molecular formula C6H7NaO2 and a molecular weight of 134.11 g/mol. Its IUPAC name is sodium cyclohexane-1,3-dione.

Molecular Properties

Compound Namesodium cyclohexane-1,3-dione
PubChem CID56842219
Molecular FormulaC6H7NaO2
Molecular Weight134.11 g/mol
Exact Mass134.03
IUPAC Namesodium cyclohexane-1,3-dione
SMILESO=C1[CH-]C(=O)CCC1.[Na+]
InChIInChI=1S/C6H7O2.Na/c7-5-2-1-3-6(8)4-5;/h4H,1-3H2;/q-1;+1
InChIKeyDWXRESUIDQOZEV-UHFFFAOYSA-N
XLogP-2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.11
LogP ≤ 5-2.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Cyclohexanedione
CID 10434
(213C)cyclohexane-1,3-dione
CID 11147690
1,2,3-Cyclohexanetrione
CID 10953502
Cyclohexane-1,2,4,5-tetraone
CID 14647399
Cyclohexane-1,3,5-trione
CID 18625100
Cyclohexane-1,2,3,4-tetrone
CID 20080018
CID 20616871
CID 20616871
2-Fluorocyclohexane-1,3-dione
CID 130031422
5-Fluorocyclohexane-1,3-dione
CID 168842307
CID 134850016
CID 134850016
CID 134970324
CID 134970324
Sodium cyclohexane-1,3-dione
CID 20502600

Frequently Asked Questions

What is the IUPAC name of sodium cyclohexane-1,3-dione?
The IUPAC name of sodium cyclohexane-1,3-dione (CID 56842219) is sodium cyclohexane-1,3-dione.
What is the SMILES notation for sodium cyclohexane-1,3-dione?
The canonical SMILES for sodium cyclohexane-1,3-dione is O=C1[CH-]C(=O)CCC1.[Na+].
What is the InChIKey of sodium cyclohexane-1,3-dione?
The InChIKey is DWXRESUIDQOZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O2.Na/c7-5-2-1-3-6(8)4-5;/h4H,1-3H2;/q-1;+1.
What are the key properties of sodium cyclohexane-1,3-dione?
sodium cyclohexane-1,3-dione has a molecular weight of 134.11 g/mol, XLogP of -2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cyclohexane-1,3-dione is sourced from PubChem (CID 56842219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).