3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile

C12H13N3O — CID 143774361

IUPAC3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile
SMILESC/C=C\C=C(/C)c1n[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C12H13N3O/c1-4-5-6-8(2)11-9(3)10(7-13)12(16)15-14-11/h4-6H,1-3H3,(H,15,16)/b5-4-,8-6+
InChIKeyTUSQONIFPHEVES-GSGSLZOQSA-N
MW215.26 g/mol
LogP1.93
Rot. Bonds2

About 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile

3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 143774361) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID143774361
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile
SMILESC/C=C\C=C(/C)c1n[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C12H13N3O/c1-4-5-6-8(2)11-9(3)10(7-13)12(16)15-14-11/h4-6H,1-3H3,(H,15,16)/b5-4-,8-6+
InChIKeyTUSQONIFPHEVES-GSGSLZOQSA-N
XLogP1.93
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile (CID 143774361) is 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile is C/C=C\C=C(/C)c1n[nH]c(=O)c(C#N)c1C.
What is the InChIKey of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is TUSQONIFPHEVES-GSGSLZOQSA-N. The full InChI is InChI=1S/C12H13N3O/c1-4-5-6-8(2)11-9(3)10(7-13)12(16)15-14-11/h4-6H,1-3H3,(H,15,16)/b5-4-,8-6+.
What are the key properties of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile?
3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 143774361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).