(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate

C6H8N2O8 — CID 3780

IUPAC(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate
SMILESO=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12
InChIInChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2
InChIKeyMOYKHGMNXAOIAT-UHFFFAOYSA-N
MW236.14 g/mol
LogP-1.06
Rot. Bonds4

About (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate

(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate (PubChem CID 3780) has the molecular formula C6H8N2O8 and a molecular weight of 236.14 g/mol. Its IUPAC name is (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate.

Molecular Properties

Compound Name(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate
PubChem CID3780
Molecular FormulaC6H8N2O8
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Name(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate
SMILESO=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12
InChIInChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2
InChIKeyMOYKHGMNXAOIAT-UHFFFAOYSA-N
XLogP-1.06
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
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 (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate?
The IUPAC name of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate (CID 3780) is (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate.
What is the SMILES notation for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate?
The canonical SMILES for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate is O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12.
What is the InChIKey of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate?
The InChIKey is MOYKHGMNXAOIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2.
What are the key properties of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate?
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate has a molecular weight of 236.14 g/mol, XLogP of -1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate is sourced from PubChem (CID 3780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).