4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one

C8H10BrNO3 — CID 171859492

IUPAC4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
SMILESO=c1cc(C(O)C(O)CBr)cc[nH]1
InChIInChI=1S/C8H10BrNO3/c9-4-6(11)8(13)5-1-2-10-7(12)3-5/h1-3,6,8,11,13H,4H2,(H,10,12)
InChIKeyCCBSYFCVRAPUPX-UHFFFAOYSA-N
MW248.08 g/mol
LogP0.16
Rot. Bonds3

About 4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one

4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one (PubChem CID 171859492) has the molecular formula C8H10BrNO3 and a molecular weight of 248.08 g/mol. Its IUPAC name is 4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
PubChem CID171859492
Molecular FormulaC8H10BrNO3
Molecular Weight248.08 g/mol
Exact Mass246.98
IUPAC Name4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
SMILESO=c1cc(C(O)C(O)CBr)cc[nH]1
InChIInChI=1S/C8H10BrNO3/c9-4-6(11)8(13)5-1-2-10-7(12)3-5/h1-3,6,8,11,13H,4H2,(H,10,12)
InChIKeyCCBSYFCVRAPUPX-UHFFFAOYSA-N
XLogP0.16
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one?
The IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one (CID 171859492) is 4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one is O=c1cc(C(O)C(O)CBr)cc[nH]1.
What is the InChIKey of 4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one?
The InChIKey is CCBSYFCVRAPUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3/c9-4-6(11)8(13)5-1-2-10-7(12)3-5/h1-3,6,8,11,13H,4H2,(H,10,12).
What are the key properties of 4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one?
4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one has a molecular weight of 248.08 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one is sourced from PubChem (CID 171859492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).