5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one

C9H12BrNO3 — CID 171893071

IUPAC5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
SMILESO=c1ccc(C(O)C(O)CCBr)c[nH]1
InChIInChI=1S/C9H12BrNO3/c10-4-3-7(12)9(14)6-1-2-8(13)11-5-6/h1-2,5,7,9,12,14H,3-4H2,(H,11,13)
InChIKeyIBJAVRREVOSUDS-UHFFFAOYSA-N
MW262.10 g/mol
LogP0.55
Rot. Bonds4

About 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one

5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one (PubChem CID 171893071) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
PubChem CID171893071
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
SMILESO=c1ccc(C(O)C(O)CCBr)c[nH]1
InChIInChI=1S/C9H12BrNO3/c10-4-3-7(12)9(14)6-1-2-8(13)11-5-6/h1-2,5,7,9,12,14H,3-4H2,(H,11,13)
InChIKeyIBJAVRREVOSUDS-UHFFFAOYSA-N
XLogP0.55
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
CID 170818894
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
CID 171893065
3,4-dihydroxy-4-(6-oxo-1H-pyridin-3-yl)butanamide
CID 171900236
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile
CID 171871292
5-[(1R,2R)-2-amino-1-hydroxy-3-methylbutyl]-1H-pyridin-2-one
CID 131115674
5-[(1S,2S)-2-amino-1-hydroxy-3-methylbutyl]-1H-pyridin-2-one
CID 131145454
5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde
CID 171892798
2-(4-bromo-1,2-dihydroxybutyl)fluoren-9-one
CID 171893035
4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione
CID 171891694
5-[(1R)-1-amino-3-hydroxypropyl]-1H-pyridin-2-one
CID 55292250
4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
CID 171892259

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one?
The IUPAC name of 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one (CID 171893071) is 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one?
The canonical SMILES for 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one is O=c1ccc(C(O)C(O)CCBr)c[nH]1.
What is the InChIKey of 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one?
The InChIKey is IBJAVRREVOSUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3/c10-4-3-7(12)9(14)6-1-2-8(13)11-5-6/h1-2,5,7,9,12,14H,3-4H2,(H,11,13).
What are the key properties of 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one?
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one has a molecular weight of 262.10 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one is sourced from PubChem (CID 171893071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).