4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol

C9H10BrCl2NO2 — CID 171891754

IUPAC4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C9H10BrCl2NO2/c10-2-1-7(14)8(15)5-3-6(11)9(12)13-4-5/h3-4,7-8,14-15H,1-2H2
InChIKeyDCWZGBDRGDYQKW-UHFFFAOYSA-N
MW314.99 g/mol
LogP2.57
Rot. Bonds4

About 4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol

4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol (PubChem CID 171891754) has the molecular formula C9H10BrCl2NO2 and a molecular weight of 314.99 g/mol. Its IUPAC name is 4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
PubChem CID171891754
Molecular FormulaC9H10BrCl2NO2
Molecular Weight314.99 g/mol
Exact Mass312.93
IUPAC Name4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C9H10BrCl2NO2/c10-2-1-7(14)8(15)5-3-6(11)9(12)13-4-5/h3-4,7-8,14-15H,1-2H2
InChIKeyDCWZGBDRGDYQKW-UHFFFAOYSA-N
XLogP2.57
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.99
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892378
4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
CID 171891473
4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171892373
4-amino-1-(6-chloro-5-methyl-3-pyridinyl)butane-1,2-diol
CID 171880956
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492
1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171872046
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
CID 171881681
1-(6-chloro-5-methyl-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889916
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide
CID 171892695

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol (CID 171891754) is 4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol is OC(CCBr)C(O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol?
The InChIKey is DCWZGBDRGDYQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrCl2NO2/c10-2-1-7(14)8(15)5-3-6(11)9(12)13-4-5/h3-4,7-8,14-15H,1-2H2.
What are the key properties of 4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol?
4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol has a molecular weight of 314.99 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171891754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).