furan-3-yl 5,6-dinitrooxyhexanoate

C10H12N2O9 — CID 142489486

IUPACfuran-3-yl 5,6-dinitrooxyhexanoate
SMILESO=C(CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccoc1
InChIInChI=1S/C10H12N2O9/c13-10(20-8-4-5-18-6-8)3-1-2-9(21-12(16)17)7-19-11(14)15/h4-6,9H,1-3,7H2
InChIKeyJRAZLHYWCFGOPR-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.14
Rot. Bonds10

About furan-3-yl 5,6-dinitrooxyhexanoate

furan-3-yl 5,6-dinitrooxyhexanoate (PubChem CID 142489486) has the molecular formula C10H12N2O9 and a molecular weight of 304.21 g/mol. Its IUPAC name is furan-3-yl 5,6-dinitrooxyhexanoate.

Molecular Properties

Compound Namefuran-3-yl 5,6-dinitrooxyhexanoate
PubChem CID142489486
Molecular FormulaC10H12N2O9
Molecular Weight304.21 g/mol
Exact Mass304.05
IUPAC Namefuran-3-yl 5,6-dinitrooxyhexanoate
SMILESO=C(CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccoc1
InChIInChI=1S/C10H12N2O9/c13-10(20-8-4-5-18-6-8)3-1-2-9(21-12(16)17)7-19-11(14)15/h4-6,9H,1-3,7H2
InChIKeyJRAZLHYWCFGOPR-UHFFFAOYSA-N
XLogP1.14
TPSA144.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium
CID 89361795
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate
CID 58209361
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate
CID 141204995
furan-3-yl 6-nitrooxyhexyl carbonate
CID 68734991
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
2-(5,6-dinitrooxyhexanoylamino)acetic acid
CID 145162002
3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
CID 140866890
4-(4,5-dinitrooxypentylsulfonyl)benzoic acid
CID 59818370
[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate
CID 137357611
furan-3-yl 4-nitrobenzoate
CID 140815921
2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
CID 160941839

Frequently Asked Questions

What is the IUPAC name of furan-3-yl 5,6-dinitrooxyhexanoate?
The IUPAC name of furan-3-yl 5,6-dinitrooxyhexanoate (CID 142489486) is furan-3-yl 5,6-dinitrooxyhexanoate.
What is the SMILES notation for furan-3-yl 5,6-dinitrooxyhexanoate?
The canonical SMILES for furan-3-yl 5,6-dinitrooxyhexanoate is O=C(CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccoc1.
What is the InChIKey of furan-3-yl 5,6-dinitrooxyhexanoate?
The InChIKey is JRAZLHYWCFGOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O9/c13-10(20-8-4-5-18-6-8)3-1-2-9(21-12(16)17)7-19-11(14)15/h4-6,9H,1-3,7H2.
What are the key properties of furan-3-yl 5,6-dinitrooxyhexanoate?
furan-3-yl 5,6-dinitrooxyhexanoate has a molecular weight of 304.21 g/mol, XLogP of 1.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl 5,6-dinitrooxyhexanoate is sourced from PubChem (CID 142489486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).