2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one

C12H6N2O4 — CID 54422141

IUPAC2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one
SMILESO=C1Oc2ccc(-c3ccccc3[N+](=O)[O-])c1n2
InChIInChI=1S/C12H6N2O4/c15-12-11-8(5-6-10(13-11)18-12)7-3-1-2-4-9(7)14(16)17/h1-6H
InChIKeyWBOLQASWMVRZGS-UHFFFAOYSA-N
MW242.19 g/mol
LogP2.19
Rot. Bonds2

About 2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one

2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one (PubChem CID 54422141) has the molecular formula C12H6N2O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one.

Molecular Properties

Compound Name2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one
PubChem CID54422141
Molecular FormulaC12H6N2O4
Molecular Weight242.19 g/mol
Exact Mass242.03
IUPAC Name2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one
SMILESO=C1Oc2ccc(-c3ccccc3[N+](=O)[O-])c1n2
InChIInChI=1S/C12H6N2O4/c15-12-11-8(5-6-10(13-11)18-12)7-3-1-2-4-9(7)14(16)17/h1-6H
InChIKeyWBOLQASWMVRZGS-UHFFFAOYSA-N
XLogP2.19
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one?
The IUPAC name of 2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one (CID 54422141) is 2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one.
What is the SMILES notation for 2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one?
The canonical SMILES for 2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one is O=C1Oc2ccc(-c3ccccc3[N+](=O)[O-])c1n2.
What is the InChIKey of 2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one?
The InChIKey is WBOLQASWMVRZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O4/c15-12-11-8(5-6-10(13-11)18-12)7-3-1-2-4-9(7)14(16)17/h1-6H.
What are the key properties of 2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one?
2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one has a molecular weight of 242.19 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-6-oxa-8-azabicyclo[3.2.1]octa-1,3,5(8)-trien-7-one is sourced from PubChem (CID 54422141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).