2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one

C13H17Cl2N3O2 — CID 78812862

IUPAC2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
SMILESO=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCCCCCC1
InChIInChI=1S/C13H17Cl2N3O2/c14-10-8-16-18(13(20)12(10)15)9-11(19)17-6-4-2-1-3-5-7-17/h8H,1-7,9H2
InChIKeyBNRMYPCVDXYVAN-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.34
Rot. Bonds2

About 2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one

2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one (PubChem CID 78812862) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
PubChem CID78812862
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
SMILESO=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCCCCCC1
InChIInChI=1S/C13H17Cl2N3O2/c14-10-8-16-18(13(20)12(10)15)9-11(19)17-6-4-2-1-3-5-7-17/h8H,1-7,9H2
InChIKeyBNRMYPCVDXYVAN-UHFFFAOYSA-N
XLogP2.34
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one (CID 78812862) is 2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one is O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCCCCCC1.
What is the InChIKey of 2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The InChIKey is BNRMYPCVDXYVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c14-10-8-16-18(13(20)12(10)15)9-11(19)17-6-4-2-1-3-5-7-17/h8H,1-7,9H2.
What are the key properties of 2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one has a molecular weight of 318.20 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azocan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 78812862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).