ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H11NO5 — CID 134980549

IUPACethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]([N+](=O)[O-])[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H11NO5/c1-2-14-9(11)7-5-3-4-6(15-5)8(7)10(12)13/h3-8H,2H2,1H3/t5-,6+,7+,8+/m0/s1
InChIKeyJGEUNGMILXXRIJ-LXGUWJNJSA-N
MW213.19 g/mol
LogP0.15
Rot. Bonds3

About ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134980549) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134980549
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Nameethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]([N+](=O)[O-])[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H11NO5/c1-2-14-9(11)7-5-3-4-6(15-5)8(7)10(12)13/h3-8H,2H2,1H3/t5-,6+,7+,8+/m0/s1
InChIKeyJGEUNGMILXXRIJ-LXGUWJNJSA-N
XLogP0.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134980549) is ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@H]1[C@H]([N+](=O)[O-])[C@H]2C=C[C@@H]1O2.
What is the InChIKey of ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JGEUNGMILXXRIJ-LXGUWJNJSA-N. The full InChI is InChI=1S/C9H11NO5/c1-2-14-9(11)7-5-3-4-6(15-5)8(7)10(12)13/h3-8H,2H2,1H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 213.19 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134980549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).