(6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one

C12H8N2O7 — CID 58918080

IUPAC(6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one
SMILESCC[C@H]1OC(=O)c2c1c([N+](=O)[O-])cc1cc([N+](=O)[O-])oc21
InChIInChI=1S/C12H8N2O7/c1-2-7-9-6(13(16)17)3-5-4-8(14(18)19)21-11(5)10(9)12(15)20-7/h3-4,7H,2H2,1H3/t7-/m1/s1
InChIKeyZBLNUOUNSAUAQG-SSDOTTSWSA-N
MW292.20 g/mol
LogP2.87
Rot. Bonds3

About (6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one

(6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one (PubChem CID 58918080) has the molecular formula C12H8N2O7 and a molecular weight of 292.20 g/mol. Its IUPAC name is (6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one.

Molecular Properties

Compound Name(6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one
PubChem CID58918080
Molecular FormulaC12H8N2O7
Molecular Weight292.20 g/mol
Exact Mass292.03
IUPAC Name(6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one
SMILESCC[C@H]1OC(=O)c2c1c([N+](=O)[O-])cc1cc([N+](=O)[O-])oc21
InChIInChI=1S/C12H8N2O7/c1-2-7-9-6(13(16)17)3-5-4-8(14(18)19)21-11(5)10(9)12(15)20-7/h3-4,7H,2H2,1H3/t7-/m1/s1
InChIKeyZBLNUOUNSAUAQG-SSDOTTSWSA-N
XLogP2.87
TPSA125.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[3-(5-Methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one
CID 744014
Ethyl 2-Methyl-5-nitrobenzofuran-3-carboxylate
CID 12515813
2-Phenyl-3-ethoxycarbonyl-5-nitrobenzofuran
CID 12515814
Ethyl 5-nitrobenzofuran-3-carboxylate
CID 91756765
Ethyl 4-nitro-2-methyl-6-(trifluoromethyl)-1-benzofuran-3-carboxylate
CID 4492923
(E)-4-[3-(5-methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]but-3-en-2-one
CID 704772
Methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate
CID 14229731
2-(n-Butyl)-3-carboxy-5-nitrobenzofuran
CID 68982812
Methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate
CID 87412945
4,7-Dimethyl-5-nitro-1-benzofuran
CID 139920863
2,5-Dinitro-1-benzofuran-3-carboxylic acid
CID 140022144
Ethyl 2-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
CID 140413183

Frequently Asked Questions

What is the IUPAC name of (6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one?
The IUPAC name of (6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one (CID 58918080) is (6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one.
What is the SMILES notation for (6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one?
The canonical SMILES for (6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one is CC[C@H]1OC(=O)c2c1c([N+](=O)[O-])cc1cc([N+](=O)[O-])oc21.
What is the InChIKey of (6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one?
The InChIKey is ZBLNUOUNSAUAQG-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H8N2O7/c1-2-7-9-6(13(16)17)3-5-4-8(14(18)19)21-11(5)10(9)12(15)20-7/h3-4,7H,2H2,1H3/t7-/m1/s1.
What are the key properties of (6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one?
(6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one has a molecular weight of 292.20 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-ethyl-2,5-dinitro-6H-furo[3,4-g][1]benzofuran-8-one is sourced from PubChem (CID 58918080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).