[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate

C7H12N2O6 — CID 177409786

IUPAC[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate
SMILESC[C@H]1OC[C@H](CO[N+](=O)[O-])[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C7H12N2O6/c1-5-7(2,8(10)11)6(3-14-5)4-15-9(12)13/h5-6H,3-4H2,1-2H3/t5-,6-,7-/m1/s1
InChIKeyRGGKIFZNVQOVFF-FSDSQADBSA-N
MW220.18 g/mol
LogP0.26
Rot. Bonds4

About [(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate

[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate (PubChem CID 177409786) has the molecular formula C7H12N2O6 and a molecular weight of 220.18 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate
PubChem CID177409786
Molecular FormulaC7H12N2O6
Molecular Weight220.18 g/mol
Exact Mass220.07
IUPAC Name[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate
SMILESC[C@H]1OC[C@H](CO[N+](=O)[O-])[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C7H12N2O6/c1-5-7(2,8(10)11)6(3-14-5)4-15-9(12)13/h5-6H,3-4H2,1-2H3/t5-,6-,7-/m1/s1
InChIKeyRGGKIFZNVQOVFF-FSDSQADBSA-N
XLogP0.26
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.26
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 [(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate?
The IUPAC name of [(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate (CID 177409786) is [(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate.
What is the SMILES notation for [(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate?
The canonical SMILES for [(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate is C[C@H]1OC[C@H](CO[N+](=O)[O-])[C@]1(C)[N+](=O)[O-].
What is the InChIKey of [(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate?
The InChIKey is RGGKIFZNVQOVFF-FSDSQADBSA-N. The full InChI is InChI=1S/C7H12N2O6/c1-5-7(2,8(10)11)6(3-14-5)4-15-9(12)13/h5-6H,3-4H2,1-2H3/t5-,6-,7-/m1/s1.
What are the key properties of [(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate?
[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate has a molecular weight of 220.18 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate is sourced from PubChem (CID 177409786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).