2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile

C13H13N3OS — CID 82447208

IUPAC2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile
SMILESCCCCn1nc(-c2cccs2)cc(C#N)c1=O
InChIInChI=1S/C13H13N3OS/c1-2-3-6-16-13(17)10(9-14)8-11(15-16)12-5-4-7-18-12/h4-5,7-8H,2-3,6H2,1H3
InChIKeyHRAFSSHIRRPNHQ-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.64
Rot. Bonds4

About 2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile

2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile (PubChem CID 82447208) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile
PubChem CID82447208
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile
SMILESCCCCn1nc(-c2cccs2)cc(C#N)c1=O
InChIInChI=1S/C13H13N3OS/c1-2-3-6-16-13(17)10(9-14)8-11(15-16)12-5-4-7-18-12/h4-5,7-8H,2-3,6H2,1H3
InChIKeyHRAFSSHIRRPNHQ-UHFFFAOYSA-N
XLogP2.64
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile?
The IUPAC name of 2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile (CID 82447208) is 2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile.
What is the SMILES notation for 2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile?
The canonical SMILES for 2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile is CCCCn1nc(-c2cccs2)cc(C#N)c1=O.
What is the InChIKey of 2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile?
The InChIKey is HRAFSSHIRRPNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-3-6-16-13(17)10(9-14)8-11(15-16)12-5-4-7-18-12/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile?
2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile is sourced from PubChem (CID 82447208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).