4-(6-methoxypyridazin-3-yl)but-3-enal

C9H10N2O2 — CID 170481536

IUPAC4-(6-methoxypyridazin-3-yl)but-3-enal
SMILESCOc1ccc(C=CCC=O)nn1
InChIInChI=1S/C9H10N2O2/c1-13-9-6-5-8(10-11-9)4-2-3-7-12/h2,4-7H,3H2,1H3
InChIKeyXEYDMPXOZCVOTE-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.09
Rot. Bonds4

About 4-(6-methoxypyridazin-3-yl)but-3-enal

4-(6-methoxypyridazin-3-yl)but-3-enal (PubChem CID 170481536) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-(6-methoxypyridazin-3-yl)but-3-enal.

Molecular Properties

Compound Name4-(6-methoxypyridazin-3-yl)but-3-enal
PubChem CID170481536
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name4-(6-methoxypyridazin-3-yl)but-3-enal
SMILESCOc1ccc(C=CCC=O)nn1
InChIInChI=1S/C9H10N2O2/c1-13-9-6-5-8(10-11-9)4-2-3-7-12/h2,4-7H,3H2,1H3
InChIKeyXEYDMPXOZCVOTE-UHFFFAOYSA-N
XLogP1.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.09
H-Bond Donors ≤ 50
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 4-(6-methoxypyridazin-3-yl)but-3-enal?
The IUPAC name of 4-(6-methoxypyridazin-3-yl)but-3-enal (CID 170481536) is 4-(6-methoxypyridazin-3-yl)but-3-enal.
What is the SMILES notation for 4-(6-methoxypyridazin-3-yl)but-3-enal?
The canonical SMILES for 4-(6-methoxypyridazin-3-yl)but-3-enal is COc1ccc(C=CCC=O)nn1.
What is the InChIKey of 4-(6-methoxypyridazin-3-yl)but-3-enal?
The InChIKey is XEYDMPXOZCVOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-13-9-6-5-8(10-11-9)4-2-3-7-12/h2,4-7H,3H2,1H3.
What are the key properties of 4-(6-methoxypyridazin-3-yl)but-3-enal?
4-(6-methoxypyridazin-3-yl)but-3-enal has a molecular weight of 178.19 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxypyridazin-3-yl)but-3-enal is sourced from PubChem (CID 170481536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).