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

C8H9NO3 — CID 174816441

IUPACethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC.O=[N+]([O-])c1cccc2c1O2
InChIInChI=1S/C6H3NO3.C2H6/c8-7(9)4-2-1-3-5-6(4)10-5;1-2/h1-3H;1-2H3
InChIKeyABVCUSOQPMJETN-UHFFFAOYSA-N
MW167.16 g/mol
LogP2.73
Rot. Bonds1

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

ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 174816441) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID174816441
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Nameethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC.O=[N+]([O-])c1cccc2c1O2
InChIInChI=1S/C6H3NO3.C2H6/c8-7(9)4-2-1-3-5-6(4)10-5;1-2/h1-3H;1-2H3
InChIKeyABVCUSOQPMJETN-UHFFFAOYSA-N
XLogP2.73
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.73
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

2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467392
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CID 102101397
3-chloro-1-nitrodibenzo-p-dioxin
CID 840340
8-nitrospiro[chromene-2,9'-xanthene]
CID 19084347
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CID 134879935
(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
CID 174356582
2-butyl-2-ethyl-4-nitro-1,3-benzodioxole
CID 141395418
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
1-bromo-2-nitrobenzene;ethane
CID 91072043
3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran
CID 22404724
azanide;1,2-dinitrobenzene;platinum
CID 158959684

Frequently Asked Questions

What is the IUPAC name of ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 174816441) is ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is CC.O=[N+]([O-])c1cccc2c1O2.
What is the InChIKey of ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is ABVCUSOQPMJETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO3.C2H6/c8-7(9)4-2-1-3-5-6(4)10-5;1-2/h1-3H;1-2H3.
What are the key properties of ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 167.16 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 174816441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).