2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde

C12H9BrN2O2 — CID 44605750

IUPAC2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde
SMILESO=Cc1c(Br)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C12H9BrN2O2/c13-11-6-14-15(12(17)10(11)8-16)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyPDTMOQBHHNGQDI-UHFFFAOYSA-N
MW293.12 g/mol
LogP1.87
Rot. Bonds3

About 2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde

2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde (PubChem CID 44605750) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is 2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde
PubChem CID44605750
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Name2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde
SMILESO=Cc1c(Br)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C12H9BrN2O2/c13-11-6-14-15(12(17)10(11)8-16)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyPDTMOQBHHNGQDI-UHFFFAOYSA-N
XLogP1.87
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-benzyl-5-bromopyridazin-3-one
CID 84819961
5-amino-2-benzyl-4-bromopyridazin-3-one
CID 125494178
1-benzyl-4-bromo-5-methylpyrazole
CID 15129851
1-benzyl-5-chloropyrazole-4-carbaldehyde
CID 112756362
4,5-diamino-2-benzylpyridazin-3-one
CID 820673
2-benzyl-5-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)oxy-4-chloropyridazin-3-one
CID 11465223
2-benzyl-5-chloro-4-methylsulfanylpyridazin-3-one
CID 53475520
2-benzyl-5-(hydroxymethyl)-4-methylpyridazin-3-one
CID 169129055
2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015
4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one
CID 31202795
4-benzoyl-2-benzyl-5-chloropyridazin-3-one
CID 53475592
2-benzyl-5-(3-bromopropoxy)-4-chloropyridazin-3-one
CID 11485115

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde?
The IUPAC name of 2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde (CID 44605750) is 2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde.
What is the SMILES notation for 2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde?
The canonical SMILES for 2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde is O=Cc1c(Br)cnn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde?
The InChIKey is PDTMOQBHHNGQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c13-11-6-14-15(12(17)10(11)8-16)7-9-4-2-1-3-5-9/h1-6,8H,7H2.
What are the key properties of 2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde?
2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde has a molecular weight of 293.12 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-bromo-3-oxopyridazine-4-carbaldehyde is sourced from PubChem (CID 44605750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).