5-(2-nitroethyl)-1,3-benzodioxole

C9H9NO4 — CID 10465244

IUPAC5-(2-nitroethyl)-1,3-benzodioxole
SMILESO=[N+]([O-])CCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-2,5H,3-4,6H2
InChIKeyBGDKTOUHWGJYCC-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.23
Rot. Bonds3

About 5-(2-nitroethyl)-1,3-benzodioxole

5-(2-nitroethyl)-1,3-benzodioxole (PubChem CID 10465244) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 5-(2-nitroethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2-nitroethyl)-1,3-benzodioxole
PubChem CID10465244
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name5-(2-nitroethyl)-1,3-benzodioxole
SMILESO=[N+]([O-])CCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-2,5H,3-4,6H2
InChIKeyBGDKTOUHWGJYCC-UHFFFAOYSA-N
XLogP1.23
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(2-nitroethyl)-1,3-benzodioxole?
The IUPAC name of 5-(2-nitroethyl)-1,3-benzodioxole (CID 10465244) is 5-(2-nitroethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(2-nitroethyl)-1,3-benzodioxole?
The canonical SMILES for 5-(2-nitroethyl)-1,3-benzodioxole is O=[N+]([O-])CCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(2-nitroethyl)-1,3-benzodioxole?
The InChIKey is BGDKTOUHWGJYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-2,5H,3-4,6H2.
What are the key properties of 5-(2-nitroethyl)-1,3-benzodioxole?
5-(2-nitroethyl)-1,3-benzodioxole has a molecular weight of 195.17 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitroethyl)-1,3-benzodioxole is sourced from PubChem (CID 10465244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).