(3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate

C20H20N2O7 — CID 88574684

IUPAC(3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c(N=O)c(N=O)cc2c1oc1cc(C)oc(=O)c12
InChIInChI=1S/C20H20N2O7/c1-4-6-7-11(5-2)19(23)29-18-16(22-26)13(21-25)9-12-15-14(28-17(12)18)8-10(3)27-20(15)24/h8-9,11H,4-7H2,1-3H3
InChIKeyGIESHQPAGOUQJE-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.77
Rot. Bonds8

About (3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate

(3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate (PubChem CID 88574684) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is (3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate.

Molecular Properties

Compound Name(3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate
PubChem CID88574684
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name(3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c(N=O)c(N=O)cc2c1oc1cc(C)oc(=O)c12
InChIInChI=1S/C20H20N2O7/c1-4-6-7-11(5-2)19(23)29-18-16(22-26)13(21-25)9-12-15-14(28-17(12)18)8-10(3)27-20(15)24/h8-9,11H,4-7H2,1-3H3
InChIKeyGIESHQPAGOUQJE-UHFFFAOYSA-N
XLogP5.77
TPSA128.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate?
The IUPAC name of (3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate (CID 88574684) is (3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate.
What is the SMILES notation for (3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate?
The canonical SMILES for (3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1c(N=O)c(N=O)cc2c1oc1cc(C)oc(=O)c12.
What is the InChIKey of (3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate?
The InChIKey is GIESHQPAGOUQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-4-6-7-11(5-2)19(23)29-18-16(22-26)13(21-25)9-12-15-14(28-17(12)18)8-10(3)27-20(15)24/h8-9,11H,4-7H2,1-3H3.
What are the key properties of (3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate?
(3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate has a molecular weight of 400.39 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate is sourced from PubChem (CID 88574684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).