1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile

C14H18N2O2 — CID 59449033

IUPAC1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(C#N)=C(C)C(=C(C)C)C1=O
InChIInChI=1S/C14H18N2O2/c1-5-6-7-16-13(17)11(8-15)10(4)12(9(2)3)14(16)18/h5-7H2,1-4H3
InChIKeyCUNVPSSNXAAGLW-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.33
Rot. Bonds3

About 1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile

1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile (PubChem CID 59449033) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile
PubChem CID59449033
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(C#N)=C(C)C(=C(C)C)C1=O
InChIInChI=1S/C14H18N2O2/c1-5-6-7-16-13(17)11(8-15)10(4)12(9(2)3)14(16)18/h5-7H2,1-4H3
InChIKeyCUNVPSSNXAAGLW-UHFFFAOYSA-N
XLogP2.33
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.33
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-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile?
The IUPAC name of 1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile (CID 59449033) is 1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile is CCCCN1C(=O)C(C#N)=C(C)C(=C(C)C)C1=O.
What is the InChIKey of 1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile?
The InChIKey is CUNVPSSNXAAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-5-6-7-16-13(17)11(8-15)10(4)12(9(2)3)14(16)18/h5-7H2,1-4H3.
What are the key properties of 1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile?
1-butyl-4-methyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.33, 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-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile is sourced from PubChem (CID 59449033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).