(3-nitrooxycuban-1-yl) nitrate

C8H6N2O6 — CID 177468659

IUPAC(3-nitrooxycuban-1-yl) nitrate
SMILESO=[N+]([O-])OC12C3C4C5C3C1C5(O[N+](=O)[O-])C42
InChIInChI=1S/C8H6N2O6/c11-9(12)15-7-3-1-4-2(3)6(7)8(4,5(1)7)16-10(13)14/h1-6H
InChIKeyDKARFDKVMGLTTP-UHFFFAOYSA-N
MW226.14 g/mol
LogP-0.35
Rot. Bonds4

About (3-nitrooxycuban-1-yl) nitrate

(3-nitrooxycuban-1-yl) nitrate (PubChem CID 177468659) has the molecular formula C8H6N2O6 and a molecular weight of 226.14 g/mol. Its IUPAC name is (3-nitrooxycuban-1-yl) nitrate.

Molecular Properties

Compound Name(3-nitrooxycuban-1-yl) nitrate
PubChem CID177468659
Molecular FormulaC8H6N2O6
Molecular Weight226.14 g/mol
Exact Mass226.02
IUPAC Name(3-nitrooxycuban-1-yl) nitrate
SMILESO=[N+]([O-])OC12C3C4C5C3C1C5(O[N+](=O)[O-])C42
InChIInChI=1S/C8H6N2O6/c11-9(12)15-7-3-1-4-2(3)6(7)8(4,5(1)7)16-10(13)14/h1-6H
InChIKeyDKARFDKVMGLTTP-UHFFFAOYSA-N
XLogP-0.35
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 5-0.35
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 (3-nitrooxycuban-1-yl) nitrate?
The IUPAC name of (3-nitrooxycuban-1-yl) nitrate (CID 177468659) is (3-nitrooxycuban-1-yl) nitrate.
What is the SMILES notation for (3-nitrooxycuban-1-yl) nitrate?
The canonical SMILES for (3-nitrooxycuban-1-yl) nitrate is O=[N+]([O-])OC12C3C4C5C3C1C5(O[N+](=O)[O-])C42.
What is the InChIKey of (3-nitrooxycuban-1-yl) nitrate?
The InChIKey is DKARFDKVMGLTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O6/c11-9(12)15-7-3-1-4-2(3)6(7)8(4,5(1)7)16-10(13)14/h1-6H.
What are the key properties of (3-nitrooxycuban-1-yl) nitrate?
(3-nitrooxycuban-1-yl) nitrate has a molecular weight of 226.14 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrooxycuban-1-yl) nitrate is sourced from PubChem (CID 177468659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).