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

C12H15Cl2N3O2 — CID 4826952

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
SMILESO=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCCCCC1
InChIInChI=1S/C12H15Cl2N3O2/c13-9-7-15-17(12(19)11(9)14)8-10(18)16-5-3-1-2-4-6-16/h7H,1-6,8H2
InChIKeySOAFEFWBXCRSGD-UHFFFAOYSA-N
MW304.18 g/mol
LogP1.95
Rot. Bonds2

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

2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one (PubChem CID 4826952) has the molecular formula C12H15Cl2N3O2 and a molecular weight of 304.18 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
PubChem CID4826952
Molecular FormulaC12H15Cl2N3O2
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
SMILESO=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCCCCC1
InChIInChI=1S/C12H15Cl2N3O2/c13-9-7-15-17(12(19)11(9)14)8-10(18)16-5-3-1-2-4-6-16/h7H,1-6,8H2
InChIKeySOAFEFWBXCRSGD-UHFFFAOYSA-N
XLogP1.95
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one (CID 4826952) is 2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one is O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
The InChIKey is SOAFEFWBXCRSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O2/c13-9-7-15-17(12(19)11(9)14)8-10(18)16-5-3-1-2-4-6-16/h7H,1-6,8H2.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one?
2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one has a molecular weight of 304.18 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 4826952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).