3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one

C12H19NO4 — CID 102064613

IUPAC3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one
SMILESC=C(OCC)C(=O)C[C@H]1CCCC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-3-17-9(2)12(14)8-10-6-4-5-7-11(10)13(15)16/h10-11H,2-8H2,1H3/t10-,11-/m1/s1
InChIKeyAULYCNRXXPUETL-GHMZBOCLSA-N
MW241.29 g/mol
LogP2.33
Rot. Bonds6

About 3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one

3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one (PubChem CID 102064613) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one
PubChem CID102064613
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one
SMILESC=C(OCC)C(=O)C[C@H]1CCCC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-3-17-9(2)12(14)8-10-6-4-5-7-11(10)13(15)16/h10-11H,2-8H2,1H3/t10-,11-/m1/s1
InChIKeyAULYCNRXXPUETL-GHMZBOCLSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1E)-3-ethoxy-1-[(1S,2R)-2-nitrocyclohexyl]buta-1,3-dien-2-yl]morpholine
CID 10519018
2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone
CID 101082797
1,2-dinitrocyclohexane
CID 19756713
ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate
CID 135017267
ethyl 4-(2-nitroethyl)piperidine-1-carboxylate
CID 151186385
methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate
CID 11672968
ethyl 3-nitrocyclohexane-1-carboxylate
CID 121272582
ethyl 2-cyclohexyloxyprop-2-enoate
CID 66651872
trans-(1R,2R)-2-nitrocyclohexan-1-ol
CID 12858497
ethyl azetidine-1-carboxylate
CID 14088501
2-[(1R,2S,6R)-2-methyl-6-nitrocyclohexyl]acetic acid
CID 11944013
2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid
CID 11944007

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one?
The IUPAC name of 3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one (CID 102064613) is 3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one.
What is the SMILES notation for 3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one?
The canonical SMILES for 3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one is C=C(OCC)C(=O)C[C@H]1CCCC[C@H]1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one?
The InChIKey is AULYCNRXXPUETL-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-17-9(2)12(14)8-10-6-4-5-7-11(10)13(15)16/h10-11H,2-8H2,1H3/t10-,11-/m1/s1.
What are the key properties of 3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one?
3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one has a molecular weight of 241.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(1R,2R)-2-nitrocyclohexyl]but-3-en-2-one is sourced from PubChem (CID 102064613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).