3-(3-methoxy-6-oxopyridazin-1-yl)propanal

C8H10N2O3 — CID 105061921

IUPAC3-(3-methoxy-6-oxopyridazin-1-yl)propanal
SMILESCOc1ccc(=O)n(CCC=O)n1
InChIInChI=1S/C8H10N2O3/c1-13-7-3-4-8(12)10(9-7)5-2-6-11/h3-4,6H,2,5H2,1H3
InChIKeyNYPGHRKKFPUVOD-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.16
Rot. Bonds4

About 3-(3-methoxy-6-oxopyridazin-1-yl)propanal

3-(3-methoxy-6-oxopyridazin-1-yl)propanal (PubChem CID 105061921) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-(3-methoxy-6-oxopyridazin-1-yl)propanal.

Molecular Properties

Compound Name3-(3-methoxy-6-oxopyridazin-1-yl)propanal
PubChem CID105061921
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name3-(3-methoxy-6-oxopyridazin-1-yl)propanal
SMILESCOc1ccc(=O)n(CCC=O)n1
InChIInChI=1S/C8H10N2O3/c1-13-7-3-4-8(12)10(9-7)5-2-6-11/h3-4,6H,2,5H2,1H3
InChIKeyNYPGHRKKFPUVOD-UHFFFAOYSA-N
XLogP-0.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)propanal?
The IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)propanal (CID 105061921) is 3-(3-methoxy-6-oxopyridazin-1-yl)propanal.
What is the SMILES notation for 3-(3-methoxy-6-oxopyridazin-1-yl)propanal?
The canonical SMILES for 3-(3-methoxy-6-oxopyridazin-1-yl)propanal is COc1ccc(=O)n(CCC=O)n1.
What is the InChIKey of 3-(3-methoxy-6-oxopyridazin-1-yl)propanal?
The InChIKey is NYPGHRKKFPUVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-13-7-3-4-8(12)10(9-7)5-2-6-11/h3-4,6H,2,5H2,1H3.
What are the key properties of 3-(3-methoxy-6-oxopyridazin-1-yl)propanal?
3-(3-methoxy-6-oxopyridazin-1-yl)propanal has a molecular weight of 182.18 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-6-oxopyridazin-1-yl)propanal is sourced from PubChem (CID 105061921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).