2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one

C8H11BrN2O2 — CID 106548496

IUPAC2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CC(O)CBr)c(=O)c1
InChIInChI=1S/C8H11BrN2O2/c1-6-2-8(13)11(10-4-6)5-7(12)3-9/h2,4,7,12H,3,5H2,1H3
InChIKeyNIBAWMHDXQTQKM-UHFFFAOYSA-N
MW247.09 g/mol
LogP0.31
Rot. Bonds3

About 2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one

2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one (PubChem CID 106548496) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one
PubChem CID106548496
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CC(O)CBr)c(=O)c1
InChIInChI=1S/C8H11BrN2O2/c1-6-2-8(13)11(10-4-6)5-7(12)3-9/h2,4,7,12H,3,5H2,1H3
InChIKeyNIBAWMHDXQTQKM-UHFFFAOYSA-N
XLogP0.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one?
The IUPAC name of 2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one (CID 106548496) is 2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one.
What is the SMILES notation for 2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one?
The canonical SMILES for 2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one is Cc1cnn(CC(O)CBr)c(=O)c1.
What is the InChIKey of 2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one?
The InChIKey is NIBAWMHDXQTQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-6-2-8(13)11(10-4-6)5-7(12)3-9/h2,4,7,12H,3,5H2,1H3.
What are the key properties of 2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one?
2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one has a molecular weight of 247.09 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-hydroxypropyl)-5-methylpyridazin-3-one is sourced from PubChem (CID 106548496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).