[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate

C9H16N2O9 — CID 123194109

IUPAC[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
SMILESCCOC(=O)OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C9H16N2O9/c1-2-17-9(12)18-6-4-3-5-8(20-11(15)16)7-19-10(13)14/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyQNVSWAWOLZFGPQ-MRVPVSSYSA-N
MW296.23 g/mol
LogP1.12
Rot. Bonds11

About [(5R)-5,6-dinitrooxyhexyl] ethyl carbonate

[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate (PubChem CID 123194109) has the molecular formula C9H16N2O9 and a molecular weight of 296.23 g/mol. Its IUPAC name is [(5R)-5,6-dinitrooxyhexyl] ethyl carbonate.

Molecular Properties

Compound Name[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
PubChem CID123194109
Molecular FormulaC9H16N2O9
Molecular Weight296.23 g/mol
Exact Mass296.09
IUPAC Name[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
SMILESCCOC(=O)OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C9H16N2O9/c1-2-17-9(12)18-6-4-3-5-8(20-11(15)16)7-19-10(13)14/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyQNVSWAWOLZFGPQ-MRVPVSSYSA-N
XLogP1.12
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(5R)-5,6-dinitrooxyhexyl] ethyl carbonate?
The IUPAC name of [(5R)-5,6-dinitrooxyhexyl] ethyl carbonate (CID 123194109) is [(5R)-5,6-dinitrooxyhexyl] ethyl carbonate.
What is the SMILES notation for [(5R)-5,6-dinitrooxyhexyl] ethyl carbonate?
The canonical SMILES for [(5R)-5,6-dinitrooxyhexyl] ethyl carbonate is CCOC(=O)OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [(5R)-5,6-dinitrooxyhexyl] ethyl carbonate?
The InChIKey is QNVSWAWOLZFGPQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16N2O9/c1-2-17-9(12)18-6-4-3-5-8(20-11(15)16)7-19-10(13)14/h8H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of [(5R)-5,6-dinitrooxyhexyl] ethyl carbonate?
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate has a molecular weight of 296.23 g/mol, XLogP of 1.12, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5,6-dinitrooxyhexyl] ethyl carbonate is sourced from PubChem (CID 123194109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).