3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol

C9H12BrNO2 — CID 171859479

IUPAC3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol
SMILESCc1cnccc1C(O)C(O)CBr
InChIInChI=1S/C9H12BrNO2/c1-6-5-11-3-2-7(6)9(13)8(12)4-10/h2-3,5,8-9,12-13H,4H2,1H3
InChIKeyDWDLPXDHVBEVTI-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.18
Rot. Bonds3

About 3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol

3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol (PubChem CID 171859479) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol
PubChem CID171859479
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol
SMILESCc1cnccc1C(O)C(O)CBr
InChIInChI=1S/C9H12BrNO2/c1-6-5-11-3-2-7(6)9(13)8(12)4-10/h2-3,5,8-9,12-13H,4H2,1H3
InChIKeyDWDLPXDHVBEVTI-UHFFFAOYSA-N
XLogP1.18
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-4-pyridinyl)propane-1,2,3-triol
CID 170817371
4-amino-1-(3-methyl-4-pyridinyl)butane-1,2-diol
CID 171880754
(1R)-2-amino-1-(3-methyl-4-pyridinyl)ethanol
CID 96848687
methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 171860452
1-(3-fluoro-4-pyridinyl)butane-1,2-diol
CID 103454633
4-butan-2-yl-3-methylpyridine
CID 66641815
N-[3,4-dihydroxy-4-(4-methyl-3-pyridinyl)butyl]acetamide
CID 171882544
3-bromo-1-pyrazin-2-ylpropane-1,2-diol
CID 171859387
(2R)-2-amino-1-(4-methyl-3-pyridinyl)propan-1-ol
CID 164658532
2-ethyl-1-(4-methyl-3-pyridinyl)butane-1,2-diol
CID 103449352
2-(5-bromo-2-pyridinyl)-1-(3-methyl-4-pyridinyl)ethanol
CID 104800540
3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171859874

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol (CID 171859479) is 3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol is Cc1cnccc1C(O)C(O)CBr.
What is the InChIKey of 3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol?
The InChIKey is DWDLPXDHVBEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-6-5-11-3-2-7(6)9(13)8(12)4-10/h2-3,5,8-9,12-13H,4H2,1H3.
What are the key properties of 3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol?
3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol has a molecular weight of 246.10 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol is sourced from PubChem (CID 171859479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).