methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate

C9H13NO6 — CID 11356689

IUPACmethyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)C[C@H](OC)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C9H13NO6/c1-15-7-4-5(11)3-6(9(12)16-2)8(7)10(13)14/h6-8H,3-4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyLRWISKFEMGFADZ-BIIVOSGPSA-N
MW231.20 g/mol
LogP-0.20
Rot. Bonds3

About methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate

methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate (PubChem CID 11356689) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate
PubChem CID11356689
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Namemethyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)C[C@H](OC)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C9H13NO6/c1-15-7-4-5(11)3-6(9(12)16-2)8(7)10(13)14/h6-8H,3-4H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyLRWISKFEMGFADZ-BIIVOSGPSA-N
XLogP-0.20
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate (CID 11356689) is methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate is COC(=O)[C@H]1CC(=O)C[C@H](OC)[C@@H]1[N+](=O)[O-].
What is the InChIKey of methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate?
The InChIKey is LRWISKFEMGFADZ-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H13NO6/c1-15-7-4-5(11)3-6(9(12)16-2)8(7)10(13)14/h6-8H,3-4H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate?
methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate has a molecular weight of 231.20 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11356689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).