3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal

C9H12N2O3 — CID 63271081

IUPAC3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal
SMILESCc1c(C)c(=O)n(CCC=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-6-7(2)9(14)11(4-3-5-12)10-8(6)13/h5H,3-4H2,1-2H3,(H,10,13)
InChIKeyAYAOTOWHPCNHMV-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.26
Rot. Bonds3

About 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal

3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal (PubChem CID 63271081) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal.

Molecular Properties

Compound Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal
PubChem CID63271081
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal
SMILESCc1c(C)c(=O)n(CCC=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-6-7(2)9(14)11(4-3-5-12)10-8(6)13/h5H,3-4H2,1-2H3,(H,10,13)
InChIKeyAYAOTOWHPCNHMV-UHFFFAOYSA-N
XLogP-0.26
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal?
The IUPAC name of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal (CID 63271081) is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal.
What is the SMILES notation for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal?
The canonical SMILES for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal is Cc1c(C)c(=O)n(CCC=O)[nH]c1=O.
What is the InChIKey of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal?
The InChIKey is AYAOTOWHPCNHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-7(2)9(14)11(4-3-5-12)10-8(6)13/h5H,3-4H2,1-2H3,(H,10,13).
What are the key properties of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal?
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal has a molecular weight of 196.21 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanal is sourced from PubChem (CID 63271081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).