4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde

C13H16N2O3 — CID 146636128

IUPAC4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde
SMILESCOc1cc(C2=CCC(C=O)CC2)nnc1OC
InChIInChI=1S/C13H16N2O3/c1-17-12-7-11(14-15-13(12)18-2)10-5-3-9(8-16)4-6-10/h5,7-9H,3-4,6H2,1-2H3
InChIKeyYBNJZHVKZDNSNZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.88
Rot. Bonds4

About 4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde

4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde (PubChem CID 146636128) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde
PubChem CID146636128
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde
SMILESCOc1cc(C2=CCC(C=O)CC2)nnc1OC
InChIInChI=1S/C13H16N2O3/c1-17-12-7-11(14-15-13(12)18-2)10-5-3-9(8-16)4-6-10/h5,7-9H,3-4,6H2,1-2H3
InChIKeyYBNJZHVKZDNSNZ-UHFFFAOYSA-N
XLogP1.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.88
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 4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde (CID 146636128) is 4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde is COc1cc(C2=CCC(C=O)CC2)nnc1OC.
What is the InChIKey of 4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is YBNJZHVKZDNSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-12-7-11(14-15-13(12)18-2)10-5-3-9(8-16)4-6-10/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of 4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde?
4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 248.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxypyridazin-3-yl)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 146636128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).