1-(6-chloropyridazin-3-yl)-1,4-diazepane

C9H13ClN4 — CID 10104631

IUPAC1-(6-chloropyridazin-3-yl)-1,4-diazepane
SMILESClc1ccc(N2CCCNCC2)nn1
InChIInChI=1S/C9H13ClN4/c10-8-2-3-9(13-12-8)14-6-1-4-11-5-7-14/h2-3,11H,1,4-7H2
InChIKeyHXMOGFDCNHKTRE-UHFFFAOYSA-N
MW212.68 g/mol
LogP0.93
Rot. Bonds1

About 1-(6-chloropyridazin-3-yl)-1,4-diazepane

1-(6-chloropyridazin-3-yl)-1,4-diazepane (PubChem CID 10104631) has the molecular formula C9H13ClN4 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-(6-chloropyridazin-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(6-chloropyridazin-3-yl)-1,4-diazepane
PubChem CID10104631
Molecular FormulaC9H13ClN4
Molecular Weight212.68 g/mol
Exact Mass212.08
IUPAC Name1-(6-chloropyridazin-3-yl)-1,4-diazepane
SMILESClc1ccc(N2CCCNCC2)nn1
InChIInChI=1S/C9H13ClN4/c10-8-2-3-9(13-12-8)14-6-1-4-11-5-7-14/h2-3,11H,1,4-7H2
InChIKeyHXMOGFDCNHKTRE-UHFFFAOYSA-N
XLogP0.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridazin-3-yl)-1,4-diazepane?
The IUPAC name of 1-(6-chloropyridazin-3-yl)-1,4-diazepane (CID 10104631) is 1-(6-chloropyridazin-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(6-chloropyridazin-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(6-chloropyridazin-3-yl)-1,4-diazepane is Clc1ccc(N2CCCNCC2)nn1.
What is the InChIKey of 1-(6-chloropyridazin-3-yl)-1,4-diazepane?
The InChIKey is HXMOGFDCNHKTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4/c10-8-2-3-9(13-12-8)14-6-1-4-11-5-7-14/h2-3,11H,1,4-7H2.
What are the key properties of 1-(6-chloropyridazin-3-yl)-1,4-diazepane?
1-(6-chloropyridazin-3-yl)-1,4-diazepane has a molecular weight of 212.68 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridazin-3-yl)-1,4-diazepane is sourced from PubChem (CID 10104631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).