N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide

C15H12N2O6 — CID 2500564

IUPACN-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O6/c18-15(8-21-12-4-2-1-3-11(12)17(19)20)16-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,16,18)
InChIKeyKMOKBGBFMIXDLG-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.34
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide

N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide (PubChem CID 2500564) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide
PubChem CID2500564
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O6/c18-15(8-21-12-4-2-1-3-11(12)17(19)20)16-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,16,18)
InChIKeyKMOKBGBFMIXDLG-UHFFFAOYSA-N
XLogP2.34
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide (CID 2500564) is N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is KMOKBGBFMIXDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c18-15(8-21-12-4-2-1-3-11(12)17(19)20)16-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 316.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 2500564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).