[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate

C16H11NO7 — CID 7768794

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO7/c18-13(10-4-5-14-15(7-10)24-9-23-14)8-22-16(19)11-2-1-3-12(6-11)17(20)21/h1-7H,8-9H2
InChIKeyHNOGYJSURRRHOC-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.36
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7768794) has the molecular formula C16H11NO7 and a molecular weight of 329.26 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate
PubChem CID7768794
Molecular FormulaC16H11NO7
Molecular Weight329.26 g/mol
Exact Mass329.05
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO7/c18-13(10-4-5-14-15(7-10)24-9-23-14)8-22-16(19)11-2-1-3-12(6-11)17(20)21/h1-7H,8-9H2
InChIKeyHNOGYJSURRRHOC-UHFFFAOYSA-N
XLogP2.36
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate (CID 7768794) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is HNOGYJSURRRHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO7/c18-13(10-4-5-14-15(7-10)24-9-23-14)8-22-16(19)11-2-1-3-12(6-11)17(20)21/h1-7H,8-9H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 329.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7768794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).