5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one

C9H13BrN2O3 — CID 104505895

IUPAC5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one
SMILESCc1c(N)cn(CC(O)CO)c(=O)c1Br
InChIInChI=1S/C9H13BrN2O3/c1-5-7(11)3-12(2-6(14)4-13)9(15)8(5)10/h3,6,13-14H,2,4,11H2,1H3
InChIKeyBMBUNONHUIBSIE-UHFFFAOYSA-N
MW277.12 g/mol
LogP-0.15
Rot. Bonds3

About 5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one

5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one (PubChem CID 104505895) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is 5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one.

Molecular Properties

Compound Name5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one
PubChem CID104505895
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Name5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one
SMILESCc1c(N)cn(CC(O)CO)c(=O)c1Br
InChIInChI=1S/C9H13BrN2O3/c1-5-7(11)3-12(2-6(14)4-13)9(15)8(5)10/h3,6,13-14H,2,4,11H2,1H3
InChIKeyBMBUNONHUIBSIE-UHFFFAOYSA-N
XLogP-0.15
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one?
The IUPAC name of 5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one (CID 104505895) is 5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one.
What is the SMILES notation for 5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one?
The canonical SMILES for 5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one is Cc1c(N)cn(CC(O)CO)c(=O)c1Br.
What is the InChIKey of 5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one?
The InChIKey is BMBUNONHUIBSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-5-7(11)3-12(2-6(14)4-13)9(15)8(5)10/h3,6,13-14H,2,4,11H2,1H3.
What are the key properties of 5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one?
5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one has a molecular weight of 277.12 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one is sourced from PubChem (CID 104505895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).