cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one

C12H20N2O4 — CID 23273235

IUPACcis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one
SMILESCC([C@@H]1CCCC(=O)[C@H]1N1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C12H20N2O4/c1-9(14(16)17)10-3-2-4-11(15)12(10)13-5-7-18-8-6-13/h9-10,12H,2-8H2,1H3/t9?,10-,12-/m0/s1
InChIKeyLNYZLTMZVPTDEX-CIZBPJNJSA-N
MW256.30 g/mol
LogP0.72
Rot. Bonds3

About cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one

cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one (PubChem CID 23273235) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one
PubChem CID23273235
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namecis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one
SMILESCC([C@@H]1CCCC(=O)[C@H]1N1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C12H20N2O4/c1-9(14(16)17)10-3-2-4-11(15)12(10)13-5-7-18-8-6-13/h9-10,12H,2-8H2,1H3/t9?,10-,12-/m0/s1
InChIKeyLNYZLTMZVPTDEX-CIZBPJNJSA-N
XLogP0.72
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one?
The IUPAC name of cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one (CID 23273235) is cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one?
The canonical SMILES for cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one is CC([C@@H]1CCCC(=O)[C@H]1N1CCOCC1)[N+](=O)[O-].
What is the InChIKey of cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one?
The InChIKey is LNYZLTMZVPTDEX-CIZBPJNJSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-9(14(16)17)10-3-2-4-11(15)12(10)13-5-7-18-8-6-13/h9-10,12H,2-8H2,1H3/t9?,10-,12-/m0/s1.
What are the key properties of cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one?
cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one has a molecular weight of 256.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-morpholin-4-yl-3-(1-nitroethyl)cyclohexan-1-one is sourced from PubChem (CID 23273235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).