1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone

C13H18ClN3O — CID 66510068

IUPAC1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCCC(Cc2ccc(Cl)nn2)CC1
InChIInChI=1S/C13H18ClN3O/c1-10(18)17-7-2-3-11(6-8-17)9-12-4-5-13(14)16-15-12/h4-5,11H,2-3,6-9H2,1H3
InChIKeyGIBZSPFHAOLOIH-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.32
Rot. Bonds2

About 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone

1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone (PubChem CID 66510068) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone
PubChem CID66510068
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCCC(Cc2ccc(Cl)nn2)CC1
InChIInChI=1S/C13H18ClN3O/c1-10(18)17-7-2-3-11(6-8-17)9-12-4-5-13(14)16-15-12/h4-5,11H,2-3,6-9H2,1H3
InChIKeyGIBZSPFHAOLOIH-UHFFFAOYSA-N
XLogP2.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone (CID 66510068) is 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone is CC(=O)N1CCCC(Cc2ccc(Cl)nn2)CC1.
What is the InChIKey of 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone?
The InChIKey is GIBZSPFHAOLOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-10(18)17-7-2-3-11(6-8-17)9-12-4-5-13(14)16-15-12/h4-5,11H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone?
1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone has a molecular weight of 267.76 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 66510068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).