1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione

C12H16N3O3+ — CID 71628690

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione
SMILESO=C1C=CC(=O)[N+](CC(=O)N2CCCCCC2)=N1
InChIInChI=1S/C12H16N3O3/c16-10-5-6-11(17)15(13-10)9-12(18)14-7-3-1-2-4-8-14/h5-6H,1-4,7-9H2/q+1
InChIKeyXBQOUBIEZIARHZ-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.48
Rot. Bonds2

About 1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione

1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione (PubChem CID 71628690) has the molecular formula C12H16N3O3+ and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione
PubChem CID71628690
Molecular FormulaC12H16N3O3+
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione
SMILESO=C1C=CC(=O)[N+](CC(=O)N2CCCCCC2)=N1
InChIInChI=1S/C12H16N3O3/c16-10-5-6-11(17)15(13-10)9-12(18)14-7-3-1-2-4-8-14/h5-6H,1-4,7-9H2/q+1
InChIKeyXBQOUBIEZIARHZ-UHFFFAOYSA-N
XLogP0.48
TPSA69.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Azepan-1-yl)-2-oxoethyl]-5-fluoropyridin-2-one
CID 84313825
1-[2-(Azepan-1-yl)-2-oxoethyl]pyridin-2-one
CID 17476400
1-[2-(Azepan-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
CID 60634918
2-(azepan-1-yl)-2-oxo-N,N-bis(prop-2-enyl)acetamide
CID 108516736
(2E,4E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]hexa-2,4-dien-1-one
CID 133753908
1-(4-(2-(Azepan-1-yl)-2-oxoethyl)piperazin-1-yl)prop-2-en-1-one
CID 137893312
N-(2-(Azepan-1-yl)-2-oxoethyl)-N-methylacrylamide
CID 137915341

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione (CID 71628690) is 1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione is O=C1C=CC(=O)[N+](CC(=O)N2CCCCCC2)=N1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione?
The InChIKey is XBQOUBIEZIARHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3O3/c16-10-5-6-11(17)15(13-10)9-12(18)14-7-3-1-2-4-8-14/h5-6H,1-4,7-9H2/q+1.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione?
1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione has a molecular weight of 250.28 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]pyridazin-1-ium-3,6-dione is sourced from PubChem (CID 71628690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).