6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid

C11H11NO6 — CID 54980156

IUPAC6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
SMILESCNC(=O)COc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C11H11NO6/c1-12-10(13)4-16-7-3-9-8(17-5-18-9)2-6(7)11(14)15/h2-3H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyHAGDFQOKZBANQJ-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.24
Rot. Bonds4

About 6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid

6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 54980156) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
PubChem CID54980156
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
SMILESCNC(=O)COc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C11H11NO6/c1-12-10(13)4-16-7-3-9-8(17-5-18-9)2-6(7)11(14)15/h2-3H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyHAGDFQOKZBANQJ-UHFFFAOYSA-N
XLogP0.24
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 61035358
3-[2-(methylamino)-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 18069619
6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 65175519
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012908
6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 103179970
6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012861
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84680135
6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 54979334
3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide
CID 62326377

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid (CID 54980156) is 6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid is CNC(=O)COc1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is HAGDFQOKZBANQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-12-10(13)4-16-7-3-9-8(17-5-18-9)2-6(7)11(14)15/h2-3H,4-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid?
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 253.21 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 54980156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).