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

C9H12BrNO3 — CID 171859751

IUPAC5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one
SMILESCc1cc(C(O)C(O)CBr)c[nH]c1=O
InChIInChI=1S/C9H12BrNO3/c1-5-2-6(4-11-9(5)14)8(13)7(12)3-10/h2,4,7-8,12-13H,3H2,1H3,(H,11,14)
InChIKeyBQROLHWNMZVEHV-UHFFFAOYSA-N
MW262.10 g/mol
LogP0.47
Rot. Bonds3

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

5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one (PubChem CID 171859751) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one
PubChem CID171859751
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one
SMILESCc1cc(C(O)C(O)CBr)c[nH]c1=O
InChIInChI=1S/C9H12BrNO3/c1-5-2-6(4-11-9(5)14)8(13)7(12)3-10/h2,4,7-8,12-13H,3H2,1H3,(H,11,14)
InChIKeyBQROLHWNMZVEHV-UHFFFAOYSA-N
XLogP0.47
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 50.47
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 5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one (CID 171859751) is 5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one is Cc1cc(C(O)C(O)CBr)c[nH]c1=O.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one?
The InChIKey is BQROLHWNMZVEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3/c1-5-2-6(4-11-9(5)14)8(13)7(12)3-10/h2,4,7-8,12-13H,3H2,1H3,(H,11,14).
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one?
5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one has a molecular weight of 262.10 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-1,2-dihydroxypropyl)-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 171859751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).