[(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate

C8H14N2O6 — CID 88572064

IUPAC[(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate
SMILESCC(C)C1C[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C1
InChIInChI=1S/C8H14N2O6/c1-5(2)6-3-7(15-9(11)12)8(4-6)16-10(13)14/h5-8H,3-4H2,1-2H3/t7-,8-/m1/s1
InChIKeyZDTBSXKIOFMRNT-HTQZYQBOSA-N
MW234.21 g/mol
LogP1.21
Rot. Bonds5

About [(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate

[(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate (PubChem CID 88572064) has the molecular formula C8H14N2O6 and a molecular weight of 234.21 g/mol. Its IUPAC name is [(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate.

Molecular Properties

Compound Name[(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate
PubChem CID88572064
Molecular FormulaC8H14N2O6
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Name[(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate
SMILESCC(C)C1C[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C1
InChIInChI=1S/C8H14N2O6/c1-5(2)6-3-7(15-9(11)12)8(4-6)16-10(13)14/h5-8H,3-4H2,1-2H3/t7-,8-/m1/s1
InChIKeyZDTBSXKIOFMRNT-HTQZYQBOSA-N
XLogP1.21
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.21
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 [(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate?
The IUPAC name of [(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate (CID 88572064) is [(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate.
What is the SMILES notation for [(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate?
The canonical SMILES for [(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate is CC(C)C1C[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C1.
What is the InChIKey of [(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate?
The InChIKey is ZDTBSXKIOFMRNT-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H14N2O6/c1-5(2)6-3-7(15-9(11)12)8(4-6)16-10(13)14/h5-8H,3-4H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of [(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate?
[(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate has a molecular weight of 234.21 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-nitrooxy-4-propan-2-ylcyclopentyl] nitrate is sourced from PubChem (CID 88572064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).