3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile

C7H6ClN3O — CID 588714

IUPAC3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile
SMILESN#CCCn1nc(Cl)ccc1=O
InChIInChI=1S/C7H6ClN3O/c8-6-2-3-7(12)11(10-6)5-1-4-9/h2-3H,1,5H2
InChIKeyFDZLIRSMDLGRER-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.81
Rot. Bonds2

About 3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile

3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile (PubChem CID 588714) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile
PubChem CID588714
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile
SMILESN#CCCn1nc(Cl)ccc1=O
InChIInChI=1S/C7H6ClN3O/c8-6-2-3-7(12)11(10-6)5-1-4-9/h2-3H,1,5H2
InChIKeyFDZLIRSMDLGRER-UHFFFAOYSA-N
XLogP0.81
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile?
The IUPAC name of 3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile (CID 588714) is 3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile?
The canonical SMILES for 3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile is N#CCCn1nc(Cl)ccc1=O.
What is the InChIKey of 3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile?
The InChIKey is FDZLIRSMDLGRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c8-6-2-3-7(12)11(10-6)5-1-4-9/h2-3H,1,5H2.
What are the key properties of 3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile?
3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile has a molecular weight of 183.60 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-oxopyridazin-1-yl)propanenitrile is sourced from PubChem (CID 588714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).