6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile

C13H13N3O — CID 126763178

IUPAC6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESC=N/C=C\C(=C/C)c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C13H13N3O/c1-4-10(5-6-15-3)11-7-9(2)16-13(17)12(11)8-14/h4-7H,3H2,1-2H3,(H,16,17)/b6-5-,10-4+
InChIKeyIIZBIGSCGLAWKV-QYONPMAVSA-N
MW227.27 g/mol
LogP2.17
Rot. Bonds3

About 6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile

6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 126763178) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID126763178
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESC=N/C=C\C(=C/C)c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C13H13N3O/c1-4-10(5-6-15-3)11-7-9(2)16-13(17)12(11)8-14/h4-7H,3H2,1-2H3,(H,16,17)/b6-5-,10-4+
InChIKeyIIZBIGSCGLAWKV-QYONPMAVSA-N
XLogP2.17
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile (CID 126763178) is 6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile is C=N/C=C\C(=C/C)c1cc(C)[nH]c(=O)c1C#N.
What is the InChIKey of 6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is IIZBIGSCGLAWKV-QYONPMAVSA-N. The full InChI is InChI=1S/C13H13N3O/c1-4-10(5-6-15-3)11-7-9(2)16-13(17)12(11)8-14/h4-7H,3H2,1-2H3,(H,16,17)/b6-5-,10-4+.
What are the key properties of 6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile?
6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 126763178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).