2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C6H3NO3 — CID 21467393

IUPAC2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESO=[N+]([O-])c1cccc2c1O2
InChIInChI=1S/C6H3NO3/c8-7(9)4-2-1-3-5-6(4)10-5/h1-3H
InChIKeySFEBELBWNVJZBO-UHFFFAOYSA-N
MW137.09 g/mol
LogP1.70
Rot. Bonds1

About 2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene

2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 21467393) has the molecular formula C6H3NO3 and a molecular weight of 137.09 g/mol. Its IUPAC name is 2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID21467393
Molecular FormulaC6H3NO3
Molecular Weight137.09 g/mol
Exact Mass137.01
IUPAC Name2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESO=[N+]([O-])c1cccc2c1O2
InChIInChI=1S/C6H3NO3/c8-7(9)4-2-1-3-5-6(4)10-5/h1-3H
InChIKeySFEBELBWNVJZBO-UHFFFAOYSA-N
XLogP1.70
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.09
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 21467393) is 2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is O=[N+]([O-])c1cccc2c1O2.
What is the InChIKey of 2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is SFEBELBWNVJZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO3/c8-7(9)4-2-1-3-5-6(4)10-5/h1-3H.
What are the key properties of 2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 137.09 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 21467393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).