1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile

C12H14N2O2 — CID 23558463

IUPAC1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
SMILESC=C1C(=O)N(CCCC)C(=O)C(C#N)=C1C
InChIInChI=1S/C12H14N2O2/c1-4-5-6-14-11(15)9(3)8(2)10(7-13)12(14)16/h3-6H2,1-2H3
InChIKeySXCKJZWDBFJDSS-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.55
Rot. Bonds3

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

1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile (PubChem CID 23558463) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
PubChem CID23558463
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
SMILESC=C1C(=O)N(CCCC)C(=O)C(C#N)=C1C
InChIInChI=1S/C12H14N2O2/c1-4-5-6-14-11(15)9(3)8(2)10(7-13)12(14)16/h3-6H2,1-2H3
InChIKeySXCKJZWDBFJDSS-UHFFFAOYSA-N
XLogP1.55
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.55
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-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile (CID 23558463) is 1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile is C=C1C(=O)N(CCCC)C(=O)C(C#N)=C1C.
What is the InChIKey of 1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is SXCKJZWDBFJDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-4-5-6-14-11(15)9(3)8(2)10(7-13)12(14)16/h3-6H2,1-2H3.
What are the key properties of 1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 23558463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).