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

C12H11FN2O7 — CID 3077689

IUPAC(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate
SMILESO=C(OC1COC2C(O[N+](=O)[O-])COC12)c1cncc(F)c1
InChIInChI=1S/C12H11FN2O7/c13-7-1-6(2-14-3-7)12(16)21-8-4-19-11-9(22-15(17)18)5-20-10(8)11/h1-3,8-11H,4-5H2
InChIKeyUBZJTFBHSHSATM-UHFFFAOYSA-N
MW314.23 g/mol
LogP0.12
Rot. Bonds4

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

(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate (PubChem CID 3077689) has the molecular formula C12H11FN2O7 and a molecular weight of 314.23 g/mol. Its IUPAC name is (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate
PubChem CID3077689
Molecular FormulaC12H11FN2O7
Molecular Weight314.23 g/mol
Exact Mass314.06
IUPAC Name(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate
SMILESO=C(OC1COC2C(O[N+](=O)[O-])COC12)c1cncc(F)c1
InChIInChI=1S/C12H11FN2O7/c13-7-1-6(2-14-3-7)12(16)21-8-4-19-11-9(22-15(17)18)5-20-10(8)11/h1-3,8-11H,4-5H2
InChIKeyUBZJTFBHSHSATM-UHFFFAOYSA-N
XLogP0.12
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 50.12
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'}

Analyze (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate with MolForge

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Related Compounds

CID 6260
CID 6260
CID 25129142
CID 25129142
CID 62520
CID 62520
CID 71587654
CID 71587654
CID 211184
CID 211184
CID 211888
CID 211888
CID 211890
CID 211890
CID 211891
CID 211891
CID 211893
CID 211893
CID 211814
CID 211814
CID 211816
CID 211816
CID 211889
CID 211889

Frequently Asked Questions

What is the IUPAC name of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate?
The IUPAC name of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate (CID 3077689) is (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate.
What is the SMILES notation for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate?
The canonical SMILES for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate is O=C(OC1COC2C(O[N+](=O)[O-])COC12)c1cncc(F)c1.
What is the InChIKey of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate?
The InChIKey is UBZJTFBHSHSATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O7/c13-7-1-6(2-14-3-7)12(16)21-8-4-19-11-9(22-15(17)18)5-20-10(8)11/h1-3,8-11H,4-5H2.
What are the key properties of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate?
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate has a molecular weight of 314.23 g/mol, XLogP of 0.12, 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) 5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 3077689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).