3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile

C7H5Cl2N3O — CID 596444

IUPAC3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile
SMILESN#CCCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H5Cl2N3O/c8-5-4-11-12(3-1-2-10)7(13)6(5)9/h4H,1,3H2
InChIKeyDNHNKXMDLJRGHR-UHFFFAOYSA-N
MW218.04 g/mol
LogP1.46
Rot. Bonds2

About 3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile

3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile (PubChem CID 596444) has the molecular formula C7H5Cl2N3O and a molecular weight of 218.04 g/mol. Its IUPAC name is 3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile
PubChem CID596444
Molecular FormulaC7H5Cl2N3O
Molecular Weight218.04 g/mol
Exact Mass216.98
IUPAC Name3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile
SMILESN#CCCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H5Cl2N3O/c8-5-4-11-12(3-1-2-10)7(13)6(5)9/h4H,1,3H2
InChIKeyDNHNKXMDLJRGHR-UHFFFAOYSA-N
XLogP1.46
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile?
The IUPAC name of 3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile (CID 596444) is 3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile.
What is the SMILES notation for 3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile?
The canonical SMILES for 3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile is N#CCCn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile?
The InChIKey is DNHNKXMDLJRGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2N3O/c8-5-4-11-12(3-1-2-10)7(13)6(5)9/h4H,1,3H2.
What are the key properties of 3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile?
3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile has a molecular weight of 218.04 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dichloro-6-oxopyridazin-1-yl)propanenitrile is sourced from PubChem (CID 596444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).