[(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate

C8H12N4O8 — CID 27871435

IUPAC[(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)N([N+](=O)[O-])CCN1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O8/c1-5(13)19-7-8(20-6(2)14)10(12(17)18)4-3-9(7)11(15)16/h7-8H,3-4H2,1-2H3/t7-,8+
InChIKeyCLFNWIBDLOPWHS-OCAPTIKFSA-N
MW292.20 g/mol
LogP-1.23
Rot. Bonds4

About [(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate

[(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate (PubChem CID 27871435) has the molecular formula C8H12N4O8 and a molecular weight of 292.20 g/mol. Its IUPAC name is [(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate
PubChem CID27871435
Molecular FormulaC8H12N4O8
Molecular Weight292.20 g/mol
Exact Mass292.07
IUPAC Name[(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)N([N+](=O)[O-])CCN1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O8/c1-5(13)19-7-8(20-6(2)14)10(12(17)18)4-3-9(7)11(15)16/h7-8H,3-4H2,1-2H3/t7-,8+
InChIKeyCLFNWIBDLOPWHS-OCAPTIKFSA-N
XLogP-1.23
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 [(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate?
The IUPAC name of [(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate (CID 27871435) is [(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate.
What is the SMILES notation for [(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate?
The canonical SMILES for [(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)N([N+](=O)[O-])CCN1[N+](=O)[O-].
What is the InChIKey of [(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate?
The InChIKey is CLFNWIBDLOPWHS-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H12N4O8/c1-5(13)19-7-8(20-6(2)14)10(12(17)18)4-3-9(7)11(15)16/h7-8H,3-4H2,1-2H3/t7-,8+.
What are the key properties of [(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate?
[(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate has a molecular weight of 292.20 g/mol, XLogP of -1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate is sourced from PubChem (CID 27871435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).