1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one

C16H17NO4 — CID 63172847

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one
SMILESCc1cccn(CC(O)c2ccc3c(c2)OCCO3)c1=O
InChIInChI=1S/C16H17NO4/c1-11-3-2-6-17(16(11)19)10-13(18)12-4-5-14-15(9-12)21-8-7-20-14/h2-6,9,13,18H,7-8,10H2,1H3
InChIKeyIJXMOKJCHDBNOY-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.66
Rot. Bonds3

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one (PubChem CID 63172847) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one
PubChem CID63172847
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one
SMILESCc1cccn(CC(O)c2ccc3c(c2)OCCO3)c1=O
InChIInChI=1S/C16H17NO4/c1-11-3-2-6-17(16(11)19)10-13(18)12-4-5-14-15(9-12)21-8-7-20-14/h2-6,9,13,18H,7-8,10H2,1H3
InChIKeyIJXMOKJCHDBNOY-UHFFFAOYSA-N
XLogP1.66
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one
CID 80583217
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanol
CID 52516655
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one
CID 63769047
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methylpyridin-2-one
CID 62963594
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)ethanol
CID 61088239
5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 53180204
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbenzimidazol-1-yl)ethanol
CID 47073519
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
5-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 99743797
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)ethanol
CID 62537163
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenyl)ethanol
CID 62792009
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethanol
CID 55110743

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one (CID 63172847) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one is Cc1cccn(CC(O)c2ccc3c(c2)OCCO3)c1=O.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one?
The InChIKey is IJXMOKJCHDBNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-3-2-6-17(16(11)19)10-13(18)12-4-5-14-15(9-12)21-8-7-20-14/h2-6,9,13,18H,7-8,10H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one has a molecular weight of 287.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one is sourced from PubChem (CID 63172847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).