3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile

C13H13N3O — CID 123214998

IUPAC3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile
SMILESCCN1N=C(c2cccc(C#N)c2)CCC1=O
InChIInChI=1S/C13H13N3O/c1-2-16-13(17)7-6-12(15-16)11-5-3-4-10(8-11)9-14/h3-5,8H,2,6-7H2,1H3
InChIKeyPCWJSHUFHAUSPV-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.90
Rot. Bonds2

About 3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile

3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile (PubChem CID 123214998) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile
PubChem CID123214998
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile
SMILESCCN1N=C(c2cccc(C#N)c2)CCC1=O
InChIInChI=1S/C13H13N3O/c1-2-16-13(17)7-6-12(15-16)11-5-3-4-10(8-11)9-14/h3-5,8H,2,6-7H2,1H3
InChIKeyPCWJSHUFHAUSPV-UHFFFAOYSA-N
XLogP1.90
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile?
The IUPAC name of 3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile (CID 123214998) is 3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile.
What is the SMILES notation for 3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile?
The canonical SMILES for 3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile is CCN1N=C(c2cccc(C#N)c2)CCC1=O.
What is the InChIKey of 3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile?
The InChIKey is PCWJSHUFHAUSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-16-13(17)7-6-12(15-16)11-5-3-4-10(8-11)9-14/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile?
3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-6-oxo-4,5-dihydropyridazin-3-yl)benzonitrile is sourced from PubChem (CID 123214998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).