2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde

C19H27BrN2O3 — CID 143799775

IUPAC2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde
SMILESCC1CC2CC(C1)CC(C)(CCOc1cnn(CC=O)c(=O)c1Br)C2
InChIInChI=1S/C19H27BrN2O3/c1-13-7-14-9-15(8-13)11-19(2,10-14)3-6-25-16-12-21-22(4-5-23)18(24)17(16)20/h5,12-15H,3-4,6-11H2,1-2H3
InChIKeyGQHMMPKRVSCSNV-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.83
Rot. Bonds6

About 2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde

2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde (PubChem CID 143799775) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde
PubChem CID143799775
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Name2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde
SMILESCC1CC2CC(C1)CC(C)(CCOc1cnn(CC=O)c(=O)c1Br)C2
InChIInChI=1S/C19H27BrN2O3/c1-13-7-14-9-15(8-13)11-19(2,10-14)3-6-25-16-12-21-22(4-5-23)18(24)17(16)20/h5,12-15H,3-4,6-11H2,1-2H3
InChIKeyGQHMMPKRVSCSNV-UHFFFAOYSA-N
XLogP3.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.83
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 2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde?
The IUPAC name of 2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde (CID 143799775) is 2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde is CC1CC2CC(C1)CC(C)(CCOc1cnn(CC=O)c(=O)c1Br)C2.
What is the InChIKey of 2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde?
The InChIKey is GQHMMPKRVSCSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3/c1-13-7-14-9-15(8-13)11-19(2,10-14)3-6-25-16-12-21-22(4-5-23)18(24)17(16)20/h5,12-15H,3-4,6-11H2,1-2H3.
What are the key properties of 2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde?
2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde has a molecular weight of 411.34 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde is sourced from PubChem (CID 143799775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).