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

C9H11BrClNO2 — CID 171891473

IUPAC4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cncc(Cl)c1
InChIInChI=1S/C9H11BrClNO2/c10-2-1-8(13)9(14)6-3-7(11)5-12-4-6/h3-5,8-9,13-14H,1-2H2
InChIKeyYNIDIJBXMFEWPN-UHFFFAOYSA-N
MW280.55 g/mol
LogP1.91
Rot. Bonds4

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

4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol (PubChem CID 171891473) has the molecular formula C9H11BrClNO2 and a molecular weight of 280.55 g/mol. Its IUPAC name is 4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
PubChem CID171891473
Molecular FormulaC9H11BrClNO2
Molecular Weight280.55 g/mol
Exact Mass278.97
IUPAC Name4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cncc(Cl)c1
InChIInChI=1S/C9H11BrClNO2/c10-2-1-8(13)9(14)6-3-7(11)5-12-4-6/h3-5,8-9,13-14H,1-2H2
InChIKeyYNIDIJBXMFEWPN-UHFFFAOYSA-N
XLogP1.91
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 51.91
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

4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821398
4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol
CID 171893571
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492
(1S)-1-(5-chloro-3-pyridinyl)ethanol
CID 171991494
(1S,2R)-2-amino-1-(5-chloro-3-pyridinyl)-3-methylbutan-1-ol
CID 131191100
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
2-amino-2-(4-chlorophenyl)-1-(5-chloro-3-pyridinyl)ethanol
CID 123836441
4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892378
1-pyrimidin-5-ylbutane-1,2,4-triol
CID 171871701

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol (CID 171891473) is 4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol is OC(CCBr)C(O)c1cncc(Cl)c1.
What is the InChIKey of 4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol?
The InChIKey is YNIDIJBXMFEWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2/c10-2-1-8(13)9(14)6-3-7(11)5-12-4-6/h3-5,8-9,13-14H,1-2H2.
What are the key properties of 4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol?
4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol has a molecular weight of 280.55 g/mol, XLogP of 1.91, 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-chloro-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171891473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).