2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile

C15H21N3O — CID 143774327

IUPAC2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile
SMILESC/C=C/c1nn(CCC(C)(C)C)c(=O)c(C#N)c1C
InChIInChI=1S/C15H21N3O/c1-6-7-13-11(2)12(10-16)14(19)18(17-13)9-8-15(3,4)5/h6-7H,8-9H2,1-5H3/b7-6+
InChIKeyHUVBNIBZQNVYEW-VOTSOKGWSA-N
MW259.35 g/mol
LogP2.89
Rot. Bonds3

About 2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile

2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile (PubChem CID 143774327) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile
PubChem CID143774327
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile
SMILESC/C=C/c1nn(CCC(C)(C)C)c(=O)c(C#N)c1C
InChIInChI=1S/C15H21N3O/c1-6-7-13-11(2)12(10-16)14(19)18(17-13)9-8-15(3,4)5/h6-7H,8-9H2,1-5H3/b7-6+
InChIKeyHUVBNIBZQNVYEW-VOTSOKGWSA-N
XLogP2.89
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile?
The IUPAC name of 2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile (CID 143774327) is 2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile?
The canonical SMILES for 2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile is C/C=C/c1nn(CCC(C)(C)C)c(=O)c(C#N)c1C.
What is the InChIKey of 2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile?
The InChIKey is HUVBNIBZQNVYEW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21N3O/c1-6-7-13-11(2)12(10-16)14(19)18(17-13)9-8-15(3,4)5/h6-7H,8-9H2,1-5H3/b7-6+.
What are the key properties of 2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile?
2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-5-methyl-3-oxo-6-[(E)-prop-1-enyl]pyridazine-4-carbonitrile is sourced from PubChem (CID 143774327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).