ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate

C11H15NO6 — CID 139417091

IUPACethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=CC(OC(C)=O)C1[N+](=O)[O-]
InChIInChI=1S/C11H15NO6/c1-3-17-11(14)8-5-4-6-9(18-7(2)13)10(8)12(15)16/h4,6,8-10H,3,5H2,1-2H3/t8-,9?,10?/m1/s1
InChIKeyJEYXDWBGAXACCZ-XNWIYYODSA-N
MW257.24 g/mol
LogP0.70
Rot. Bonds4

About ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate

ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate (PubChem CID 139417091) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate
PubChem CID139417091
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nameethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=CC(OC(C)=O)C1[N+](=O)[O-]
InChIInChI=1S/C11H15NO6/c1-3-17-11(14)8-5-4-6-9(18-7(2)13)10(8)12(15)16/h4,6,8-10H,3,5H2,1-2H3/t8-,9?,10?/m1/s1
InChIKeyJEYXDWBGAXACCZ-XNWIYYODSA-N
XLogP0.70
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate (CID 139417091) is ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CC=CC(OC(C)=O)C1[N+](=O)[O-].
What is the InChIKey of ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate?
The InChIKey is JEYXDWBGAXACCZ-XNWIYYODSA-N. The full InChI is InChI=1S/C11H15NO6/c1-3-17-11(14)8-5-4-6-9(18-7(2)13)10(8)12(15)16/h4,6,8-10H,3,5H2,1-2H3/t8-,9?,10?/m1/s1.
What are the key properties of ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate?
ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate has a molecular weight of 257.24 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 139417091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).