1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile

C9H8N2O2 — CID 59034208

IUPAC1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
SMILESC=C1C(=O)N(C)C(=O)C(C#N)=C1C
InChIInChI=1S/C9H8N2O2/c1-5-6(2)8(12)11(3)9(13)7(5)4-10/h2H2,1,3H3
InChIKeyMZJRWSSYSQKKLT-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.38
Rot. Bonds

About 1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile

1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile (PubChem CID 59034208) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
PubChem CID59034208
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
SMILESC=C1C(=O)N(C)C(=O)C(C#N)=C1C
InChIInChI=1S/C9H8N2O2/c1-5-6(2)8(12)11(3)9(13)7(5)4-10/h2H2,1,3H3
InChIKeyMZJRWSSYSQKKLT-UHFFFAOYSA-N
XLogP0.38
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile (CID 59034208) is 1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile is C=C1C(=O)N(C)C(=O)C(C#N)=C1C.
What is the InChIKey of 1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is MZJRWSSYSQKKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-5-6(2)8(12)11(3)9(13)7(5)4-10/h2H2,1,3H3.
What are the key properties of 1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 176.17 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 59034208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).