4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione

C8H11BrN2O4 — CID 171891694

IUPAC4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione
SMILESO=c1cc(C(O)C(O)CCBr)c(=O)[nH][nH]1
InChIInChI=1S/C8H11BrN2O4/c9-2-1-5(12)7(14)4-3-6(13)10-11-8(4)15/h3,5,7,12,14H,1-2H2,(H,10,13)(H,11,15)
InChIKeyNLOKHYXQXOQPHV-UHFFFAOYSA-N
MW279.09 g/mol
LogP-0.76
Rot. Bonds4

About 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione

4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione (PubChem CID 171891694) has the molecular formula C8H11BrN2O4 and a molecular weight of 279.09 g/mol. Its IUPAC name is 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione.

Molecular Properties

Compound Name4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione
PubChem CID171891694
Molecular FormulaC8H11BrN2O4
Molecular Weight279.09 g/mol
Exact Mass277.99
IUPAC Name4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione
SMILESO=c1cc(C(O)C(O)CCBr)c(=O)[nH][nH]1
InChIInChI=1S/C8H11BrN2O4/c9-2-1-5(12)7(14)4-3-6(13)10-11-8(4)15/h3,5,7,12,14H,1-2H2,(H,10,13)(H,11,15)
InChIKeyNLOKHYXQXOQPHV-UHFFFAOYSA-N
XLogP-0.76
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
CID 171893071
tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 170831800
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
CID 171893065
3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one
CID 171860383
5-(4-amino-1,2-dihydroxybutyl)-1H-pyrimidin-6-one
CID 171880720
2-(4-bromo-1,2-dihydroxybutyl)fluoren-9-one
CID 171893035
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
CID 171891895

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione?
The IUPAC name of 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione (CID 171891694) is 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione.
What is the SMILES notation for 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione?
The canonical SMILES for 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione is O=c1cc(C(O)C(O)CCBr)c(=O)[nH][nH]1.
What is the InChIKey of 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione?
The InChIKey is NLOKHYXQXOQPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O4/c9-2-1-5(12)7(14)4-3-6(13)10-11-8(4)15/h3,5,7,12,14H,1-2H2,(H,10,13)(H,11,15).
What are the key properties of 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione?
4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione has a molecular weight of 279.09 g/mol, XLogP of -0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione is sourced from PubChem (CID 171891694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).