sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile

C8H7N2NaO2 — CID 91980030

IUPACsodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile
SMILESCc1[cH-]c(=O)n(C)c(=O)c1C#N.[Na+]
InChIInChI=1S/C8H7N2O2.Na/c1-5-3-7(11)10(2)8(12)6(5)4-9;/h3H,1-2H3;/q-1;+1
InChIKeyDHMFGKUPOXTHPS-UHFFFAOYSA-N
MW186.15 g/mol
LogP-3.35
Rot. Bonds

About sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile

sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile (PubChem CID 91980030) has the molecular formula C8H7N2NaO2 and a molecular weight of 186.15 g/mol. Its IUPAC name is sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile.

Molecular Properties

Compound Namesodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile
PubChem CID91980030
Molecular FormulaC8H7N2NaO2
Molecular Weight186.15 g/mol
Exact Mass186.04
IUPAC Namesodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile
SMILESCc1[cH-]c(=O)n(C)c(=O)c1C#N.[Na+]
InChIInChI=1S/C8H7N2O2.Na/c1-5-3-7(11)10(2)8(12)6(5)4-9;/h3H,1-2H3;/q-1;+1
InChIKeyDHMFGKUPOXTHPS-UHFFFAOYSA-N
XLogP-3.35
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.15
LogP ≤ 5-3.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxonicotinonitrile
CID 15332744
1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile
CID 54461668
5-Ethylidene-1,4-dimethyl-2,6-dioxo-1,2,5,6-tetrahydro-pyridine-3-carbonitrile
CID 171037472
1-Butyl-5-cyano-4-methylpyridine-2,3,6-trione
CID 20536090
5-Cyano-1-ethyl-4-methylpyridine-2,3,6-trione
CID 20536091
1,4,5-Trimethyl-2,6(1H,3H)-pyridinedione
CID 21340076
1-Butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 23558463
4-methyl-1-(2-methylpropyl)-2,6-dioxo-3H-pyridine-5-carbonitrile
CID 50885397
1-Ethyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 59034206
1,4-Dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 59034208
4-Methyl-5-methylidene-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 59034217
1-Butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile
CID 59449033

Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile?
The IUPAC name of sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile (CID 91980030) is sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile.
What is the SMILES notation for sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile?
The canonical SMILES for sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile is Cc1[cH-]c(=O)n(C)c(=O)c1C#N.[Na+].
What is the InChIKey of sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile?
The InChIKey is DHMFGKUPOXTHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2O2.Na/c1-5-3-7(11)10(2)8(12)6(5)4-9;/h3H,1-2H3;/q-1;+1.
What are the key properties of sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile?
sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile has a molecular weight of 186.15 g/mol, XLogP of -3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile is sourced from PubChem (CID 91980030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).