[(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate

C9H13NO5 — CID 10081988

IUPAC[(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@H](C=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C9H13NO5/c1-6(12)15-8-4-2-3-7(5-11)9(8)10(13)14/h5,7-9H,2-4H2,1H3/t7-,8-,9-/m1/s1
InChIKeyZOEWADGWQOWXJI-IWSPIJDZSA-N
MW215.20 g/mol
LogP0.56
Rot. Bonds3

About [(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate

[(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate (PubChem CID 10081988) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is [(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate
PubChem CID10081988
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name[(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@H](C=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C9H13NO5/c1-6(12)15-8-4-2-3-7(5-11)9(8)10(13)14/h5,7-9H,2-4H2,1H3/t7-,8-,9-/m1/s1
InChIKeyZOEWADGWQOWXJI-IWSPIJDZSA-N
XLogP0.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate?
The IUPAC name of [(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate (CID 10081988) is [(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate?
The canonical SMILES for [(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate is CC(=O)O[C@@H]1CCC[C@H](C=O)[C@H]1[N+](=O)[O-].
What is the InChIKey of [(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate?
The InChIKey is ZOEWADGWQOWXJI-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H13NO5/c1-6(12)15-8-4-2-3-7(5-11)9(8)10(13)14/h5,7-9H,2-4H2,1H3/t7-,8-,9-/m1/s1.
What are the key properties of [(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate?
[(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate has a molecular weight of 215.20 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate is sourced from PubChem (CID 10081988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).