3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol

C7H8BrClN2O2 — CID 171861034

IUPAC3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(Cl)nn1
InChIInChI=1S/C7H8BrClN2O2/c8-3-5(12)7(13)4-1-2-6(9)11-10-4/h1-2,5,7,12-13H,3H2
InChIKeyXLLFXDMQGRFVBQ-UHFFFAOYSA-N
MW267.51 g/mol
LogP0.92
Rot. Bonds3

About 3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol

3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol (PubChem CID 171861034) has the molecular formula C7H8BrClN2O2 and a molecular weight of 267.51 g/mol. Its IUPAC name is 3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol
PubChem CID171861034
Molecular FormulaC7H8BrClN2O2
Molecular Weight267.51 g/mol
Exact Mass265.95
IUPAC Name3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(Cl)nn1
InChIInChI=1S/C7H8BrClN2O2/c8-3-5(12)7(13)4-1-2-6(9)11-10-4/h1-2,5,7,12-13H,3H2
InChIKeyXLLFXDMQGRFVBQ-UHFFFAOYSA-N
XLogP0.92
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.51
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-Chloropyridazin-3-yl)methanol hydrochloride
CID 75480741
(6-Chloropyridazin-3-yl)methanol
CID 20557609
1-(6-Chloropyridazin-3-yl)-2,2,2-trifluoroethanol
CID 112757096
(1S)-1-(6-chloropyridazin-3-yl)-2,2,2-trifluoroethanol
CID 124676110
(1R)-1-(6-chloropyridazin-3-yl)-2,2,2-trifluoroethanol
CID 124676111
2-(6-Chloropyridazin-3-yl)-2-hydroxyacetic acid
CID 88845185
1-(6-Methylpyridazin-3-yl)propane-1,2-diol
CID 122701590
(1R,2R)-1-(6-methylpyridazin-3-yl)propane-1,2-diol
CID 124085414
1-(6-Chloro-5-methylpyridazin-3-yl)ethanol
CID 162520174
1-(6-Chloro-4-methyl-pyridazin-3-yl)ethanol
CID 162520429
(4,6-Dichloropyridazin-3-yl)methanol
CID 164907111
1-(6-Chloropyridazin-3-yl)ethanol
CID 172106312

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol (CID 171861034) is 3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol is OC(CBr)C(O)c1ccc(Cl)nn1.
What is the InChIKey of 3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol?
The InChIKey is XLLFXDMQGRFVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2O2/c8-3-5(12)7(13)4-1-2-6(9)11-10-4/h1-2,5,7,12-13H,3H2.
What are the key properties of 3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol?
3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol has a molecular weight of 267.51 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol is sourced from PubChem (CID 171861034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).