3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C18H13NO9 — CID 8020847

IUPAC3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13NO9/c1-25-17(21)11-4-12(6-13(5-11)19(23)24)18(22)26-8-14(20)10-2-3-15-16(7-10)28-9-27-15/h2-7H,8-9H2,1H3
InChIKeyYXBXISMAICYYGD-UHFFFAOYSA-N
MW387.30 g/mol
LogP2.15
Rot. Bonds6

About 3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 8020847) has the molecular formula C18H13NO9 and a molecular weight of 387.30 g/mol. Its IUPAC name is 3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID8020847
Molecular FormulaC18H13NO9
Molecular Weight387.30 g/mol
Exact Mass387.06
IUPAC Name3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13NO9/c1-25-17(21)11-4-12(6-13(5-11)19(23)24)18(22)26-8-14(20)10-2-3-15-16(7-10)28-9-27-15/h2-7H,8-9H2,1H3
InChIKeyYXBXISMAICYYGD-UHFFFAOYSA-N
XLogP2.15
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-O-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2098165
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813383
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55314712
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813359
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780819
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 8020847) is 3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is YXBXISMAICYYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO9/c1-25-17(21)11-4-12(6-13(5-11)19(23)24)18(22)26-8-14(20)10-2-3-15-16(7-10)28-9-27-15/h2-7H,8-9H2,1H3.
What are the key properties of 3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 387.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 8020847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).