[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate

C6H10N2O8 — CID 46888472

IUPAC[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate
SMILESO=[N+]([O-])O[C@H]1C[C@H](O[N+](=O)[O-])[C@@H](O)C[C@@H]1O
InChIInChI=1S/C6H10N2O8/c9-3-1-4(10)6(16-8(13)14)2-5(3)15-7(11)12/h3-6,9-10H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKeyKYZQWVCQKNLHJE-BXKVDMCESA-N
MW238.15 g/mol
LogP-1.34
Rot. Bonds4

About [(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate

[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate (PubChem CID 46888472) has the molecular formula C6H10N2O8 and a molecular weight of 238.15 g/mol. Its IUPAC name is [(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate.

Molecular Properties

Compound Name[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate
PubChem CID46888472
Molecular FormulaC6H10N2O8
Molecular Weight238.15 g/mol
Exact Mass238.04
IUPAC Name[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate
SMILESO=[N+]([O-])O[C@H]1C[C@H](O[N+](=O)[O-])[C@@H](O)C[C@@H]1O
InChIInChI=1S/C6H10N2O8/c9-3-1-4(10)6(16-8(13)14)2-5(3)15-7(11)12/h3-6,9-10H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKeyKYZQWVCQKNLHJE-BXKVDMCESA-N
XLogP-1.34
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.15
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate?
The IUPAC name of [(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate (CID 46888472) is [(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate.
What is the SMILES notation for [(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate?
The canonical SMILES for [(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate is O=[N+]([O-])O[C@H]1C[C@H](O[N+](=O)[O-])[C@@H](O)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate?
The InChIKey is KYZQWVCQKNLHJE-BXKVDMCESA-N. The full InChI is InChI=1S/C6H10N2O8/c9-3-1-4(10)6(16-8(13)14)2-5(3)15-7(11)12/h3-6,9-10H,1-2H2/t3-,4-,5-,6-/m0/s1.
What are the key properties of [(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate?
[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate has a molecular weight of 238.15 g/mol, XLogP of -1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate is sourced from PubChem (CID 46888472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).