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

C9H12BrNO3 — CID 171891513

IUPAC4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol
SMILESOc1cccnc1C(O)C(O)CCBr
InChIInChI=1S/C9H12BrNO3/c10-4-3-7(13)9(14)8-6(12)2-1-5-11-8/h1-2,5,7,9,12-14H,3-4H2
InChIKeyDNENWOSFKPHTLZ-UHFFFAOYSA-N
MW262.10 g/mol
LogP0.97
Rot. Bonds4

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

4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol (PubChem CID 171891513) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is 4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol
PubChem CID171891513
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol
SMILESOc1cccnc1C(O)C(O)CCBr
InChIInChI=1S/C9H12BrNO3/c10-4-3-7(13)9(14)8-6(12)2-1-5-11-8/h1-2,5,7,9,12-14H,3-4H2
InChIKeyDNENWOSFKPHTLZ-UHFFFAOYSA-N
XLogP0.97
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol
CID 171893069
3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanamide
CID 171898678
methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
CID 171895095
2-(1-bromoethyl)pyridin-3-ol
CID 174581885
2,3-dihydroxy-3-(3-hydroxy-2-pyridinyl)propanenitrile
CID 171869735
2-[(1S)-1-aminoethyl]pyridin-3-ol
CID 96848333
2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171859651
2-(4-amino-1,2-dihydroxybutyl)pyridine-3-carboxylic acid
CID 171881352
4-bromo-1-imidazo[1,2-a]pyrimidin-3-ylbutane-1,2-diol
CID 171892192
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492
4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol
CID 171892749
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol (CID 171891513) is 4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol is Oc1cccnc1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol?
The InChIKey is DNENWOSFKPHTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3/c10-4-3-7(13)9(14)8-6(12)2-1-5-11-8/h1-2,5,7,9,12-14H,3-4H2.
What are the key properties of 4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol?
4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol has a molecular weight of 262.10 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171891513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).