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

C14H16N2O4 — CID 80583217

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one
SMILESCn1ccn(CC(O)c2ccc3c(c2)OCCO3)c1=O
InChIInChI=1S/C14H16N2O4/c1-15-4-5-16(14(15)18)9-11(17)10-2-3-12-13(8-10)20-7-6-19-12/h2-5,8,11,17H,6-7,9H2,1H3
InChIKeyMGCQCSQOLRUGQE-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.69
Rot. Bonds3

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

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one (PubChem CID 80583217) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one
PubChem CID80583217
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one
SMILESCn1ccn(CC(O)c2ccc3c(c2)OCCO3)c1=O
InChIInChI=1S/C14H16N2O4/c1-15-4-5-16(14(15)18)9-11(17)10-2-3-12-13(8-10)20-7-6-19-12/h2-5,8,11,17H,6-7,9H2,1H3
InChIKeyMGCQCSQOLRUGQE-UHFFFAOYSA-N
XLogP0.69
TPSA65.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylpyridin-2-one
CID 63172847
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
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanol
CID 52516655
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethanol
CID 55110743
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529055
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)ethanol
CID 95610496
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one (CID 80583217) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one is Cn1ccn(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-methylimidazol-2-one?
The InChIKey is MGCQCSQOLRUGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-15-4-5-16(14(15)18)9-11(17)10-2-3-12-13(8-10)20-7-6-19-12/h2-5,8,11,17H,6-7,9H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-methylimidazol-2-one has a molecular weight of 276.29 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylimidazol-2-one is sourced from PubChem (CID 80583217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).