5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one

C8H10BrNO4 — CID 171859745

IUPAC5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(O)C(O)CBr)cc1O
InChIInChI=1S/C8H10BrNO4/c9-2-6(12)7(13)4-1-5(11)8(14)10-3-4/h1,3,6-7,11-13H,2H2,(H,10,14)
InChIKeyBDXHLKDZWNQPOU-UHFFFAOYSA-N
MW264.07 g/mol
LogP-0.13
Rot. Bonds3

About 5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one

5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one (PubChem CID 171859745) has the molecular formula C8H10BrNO4 and a molecular weight of 264.07 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one
PubChem CID171859745
Molecular FormulaC8H10BrNO4
Molecular Weight264.07 g/mol
Exact Mass262.98
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(O)C(O)CBr)cc1O
InChIInChI=1S/C8H10BrNO4/c9-2-6(12)7(13)4-1-5(11)8(14)10-3-4/h1,3,6-7,11-13H,2H2,(H,10,14)
InChIKeyBDXHLKDZWNQPOU-UHFFFAOYSA-N
XLogP-0.13
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-1,2-dihydroxypropyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 171860676
3-hydroxy-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
CID 170817624
5-(1,2-dihydroxy-3-sulfanylpropyl)-3-hydroxy-1H-pyridin-2-one
CID 170819639
5-(3-azido-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one
CID 170825785
5-(3-amino-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one
CID 170827810
5-[1,2-dihydroxy-3-(methylamino)propyl]-3-hydroxy-1H-pyridin-2-one
CID 171857718
4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
CID 171859492
5-(3-bromo-1,2-dihydroxypropyl)-3-chloro-1H-pyridin-2-one
CID 171859747
5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one
CID 171859751
5-(3-bromo-1,2-dihydroxypropyl)-4-methyl-1H-pyridin-2-one
CID 171859773
6-(3-bromo-1,2-dihydroxypropyl)-2H-isoquinolin-3-one
CID 171860775
5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
CID 171861044

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one (CID 171859745) is 5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one is O=c1[nH]cc(C(O)C(O)CBr)cc1O.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one?
The InChIKey is BDXHLKDZWNQPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO4/c9-2-6(12)7(13)4-1-5(11)8(14)10-3-4/h1,3,6-7,11-13H,2H2,(H,10,14).
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one?
5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one has a molecular weight of 264.07 g/mol, XLogP of -0.13, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 171859745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).