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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1E)-buta-1,3-dienyl] acetate;ethyl (1R,5R,6S)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate;ethyl 2-bromo-3-nitropropanoate
CID 161419695
(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid
CID 71355610
(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
CID 142951121
ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980549
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
[(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate
CID 23270681
methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 3658740
trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate
CID 101255181
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132

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).