2-(2-bromoethyl)-1H-pyridazine-3,6-dione

C6H7BrN2O2 — CID 24688547

IUPAC2-(2-bromoethyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCBr)[nH]1
InChIInChI=1S/C6H7BrN2O2/c7-3-4-9-6(11)2-1-5(10)8-9/h1-2H,3-4H2,(H,8,10)
InChIKeyXPEDBBXMRKYWGA-UHFFFAOYSA-N
MW219.04 g/mol
LogP-0.07
Rot. Bonds2

About 2-(2-bromoethyl)-1H-pyridazine-3,6-dione

2-(2-bromoethyl)-1H-pyridazine-3,6-dione (PubChem CID 24688547) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(2-bromoethyl)-1H-pyridazine-3,6-dione
PubChem CID24688547
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name2-(2-bromoethyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCBr)[nH]1
InChIInChI=1S/C6H7BrN2O2/c7-3-4-9-6(11)2-1-5(10)8-9/h1-2H,3-4H2,(H,8,10)
InChIKeyXPEDBBXMRKYWGA-UHFFFAOYSA-N
XLogP-0.07
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-Dihydro-3,6-dioxo-1(2H)-pyridazinepropanenitrile
CID 580599
1-(Prop-2-en-1-yl)-1,2-dihydropyridazine-3,6-dione
CID 12843593
2-(2,2,2-trifluoroethyl)-1H-pyridazine-3,6-dione
CID 138715541
2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 3595132
6-hydroxy-2-isopropyl-3(2H)-pyridazinone
CID 11378616
2-ethyl-1H-pyridazine-3,6-dione
CID 12289925
1-(2-Aminoethyl)-1,2-dihydropyridazine-3,6-dione
CID 16782851
3-Bromo-2-(chloromethyl)-1,3-dihydropyridazin-6-one
CID 20310228
1-(4-Bromo-1-butyl)-1,2,3,6-tetrahydro-3,6-pyridazinedione
CID 20469770
CID 58044780
CID 58044780
2-(3-aminopropyl)-1H-pyridazine-3,6-dione
CID 16783899
2-(3,6-dioxo-1H-pyridazin-2-yl)acetonitrile
CID 24706856

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(2-bromoethyl)-1H-pyridazine-3,6-dione (CID 24688547) is 2-(2-bromoethyl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(2-bromoethyl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(2-bromoethyl)-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(CCBr)[nH]1.
What is the InChIKey of 2-(2-bromoethyl)-1H-pyridazine-3,6-dione?
The InChIKey is XPEDBBXMRKYWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c7-3-4-9-6(11)2-1-5(10)8-9/h1-2H,3-4H2,(H,8,10).
What are the key properties of 2-(2-bromoethyl)-1H-pyridazine-3,6-dione?
2-(2-bromoethyl)-1H-pyridazine-3,6-dione has a molecular weight of 219.04 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 24688547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).