2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone

C12H9NO4 — CID 168896066

IUPAC2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)c1cnco1
InChIInChI=1S/C12H9NO4/c14-9(12-5-13-6-15-12)3-8-1-2-10-11(4-8)17-7-16-10/h1-2,4-6H,3,7H2
InChIKeyMFWDBDSSCOZCHY-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.83
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone

2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone (PubChem CID 168896066) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone
PubChem CID168896066
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)c1cnco1
InChIInChI=1S/C12H9NO4/c14-9(12-5-13-6-15-12)3-8-1-2-10-11(4-8)17-7-16-10/h1-2,4-6H,3,7H2
InChIKeyMFWDBDSSCOZCHY-UHFFFAOYSA-N
XLogP1.83
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1,3-oxazole-5-carboxamide
CID 96596349
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
2-(1,3-benzodioxol-5-yl)-1-(cyclopenten-1-yl)ethanone
CID 168896138
3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
CID 601441
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone
CID 122143975
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone (CID 168896066) is 2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone is O=C(Cc1ccc2c(c1)OCO2)c1cnco1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone?
The InChIKey is MFWDBDSSCOZCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-9(12-5-13-6-15-12)3-8-1-2-10-11(4-8)17-7-16-10/h1-2,4-6H,3,7H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone?
2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone has a molecular weight of 231.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone is sourced from PubChem (CID 168896066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).