3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile

C13H11N3O — CID 82105447

IUPAC3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
SMILESCCn1nc(-c2cccc(C#N)c2)ccc1=O
InChIInChI=1S/C13H11N3O/c1-2-16-13(17)7-6-12(15-16)11-5-3-4-10(8-11)9-14/h3-8H,2H2,1H3
InChIKeyMXWMWXNCSRBZCD-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.80
Rot. Bonds2

About 3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile

3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile (PubChem CID 82105447) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
PubChem CID82105447
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
SMILESCCn1nc(-c2cccc(C#N)c2)ccc1=O
InChIInChI=1S/C13H11N3O/c1-2-16-13(17)7-6-12(15-16)11-5-3-4-10(8-11)9-14/h3-8H,2H2,1H3
InChIKeyMXWMWXNCSRBZCD-UHFFFAOYSA-N
XLogP1.80
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105450
3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68503024
3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile
CID 69426394
4-[[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]methyl]-3,5-dimethylbenzonitrile
CID 166359456
3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 162232348
3-(1-ethyl-6-oxopyridazin-3-yl)-1H-indole-7-carbonitrile
CID 165172486
[3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate
CID 171637177
3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 59484871
2-ethyl-6-(4-fluoro-3-hydroxyphenyl)pyridazin-3-one
CID 82105419
6-(4-aminophenyl)-2-ethylpyridazin-3-one
CID 82105433
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171648
3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile
CID 67111584

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile?
The IUPAC name of 3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile (CID 82105447) is 3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile.
What is the SMILES notation for 3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile?
The canonical SMILES for 3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile is CCn1nc(-c2cccc(C#N)c2)ccc1=O.
What is the InChIKey of 3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile?
The InChIKey is MXWMWXNCSRBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-2-16-13(17)7-6-12(15-16)11-5-3-4-10(8-11)9-14/h3-8H,2H2,1H3.
What are the key properties of 3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile?
3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile is sourced from PubChem (CID 82105447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).