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

C9H12BrNO3 — CID 171891517

IUPAC3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(O)C(O)CCBr
InChIInChI=1S/C9H12BrNO3/c10-3-1-8(13)9(14)6-5-11-4-2-7(6)12/h2,4-5,8-9,13-14H,1,3H2,(H,11,12)
InChIKeySRVXHHOAFLVJSX-UHFFFAOYSA-N
MW262.10 g/mol
LogP0.55
Rot. Bonds4

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

3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one (PubChem CID 171891517) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is 3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one
PubChem CID171891517
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(O)C(O)CCBr
InChIInChI=1S/C9H12BrNO3/c10-3-1-8(13)9(14)6-5-11-4-2-7(6)12/h2,4-5,8-9,13-14H,1,3H2,(H,11,12)
InChIKeySRVXHHOAFLVJSX-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one?
The IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one (CID 171891517) is 3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one is O=c1cc[nH]cc1C(O)C(O)CCBr.
What is the InChIKey of 3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one?
The InChIKey is SRVXHHOAFLVJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3/c10-3-1-8(13)9(14)6-5-11-4-2-7(6)12/h2,4-5,8-9,13-14H,1,3H2,(H,11,12).
What are the key properties of 3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one?
3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-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 3-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-4-one is sourced from PubChem (CID 171891517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).