methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate

C14H8N2O7 — CID 88574640

IUPACmethyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate
SMILESCOC(=O)c1c(N=O)c(N=O)cc2c1oc1cc(C)oc(=O)c12
InChIInChI=1S/C14H8N2O7/c1-5-3-8-9(14(18)22-5)6-4-7(15-19)11(16-20)10(12(6)23-8)13(17)21-2/h3-4H,1-2H3
InChIKeyPQGMALNSIJVVAG-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.43
Rot. Bonds3

About methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate

methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate (PubChem CID 88574640) has the molecular formula C14H8N2O7 and a molecular weight of 316.23 g/mol. Its IUPAC name is methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate
PubChem CID88574640
Molecular FormulaC14H8N2O7
Molecular Weight316.23 g/mol
Exact Mass316.03
IUPAC Namemethyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate
SMILESCOC(=O)c1c(N=O)c(N=O)cc2c1oc1cc(C)oc(=O)c12
InChIInChI=1S/C14H8N2O7/c1-5-3-8-9(14(18)22-5)6-4-7(15-19)11(16-20)10(12(6)23-8)13(17)21-2/h3-4H,1-2H3
InChIKeyPQGMALNSIJVVAG-UHFFFAOYSA-N
XLogP3.43
TPSA128.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate?
The IUPAC name of methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate (CID 88574640) is methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate?
The canonical SMILES for methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate is COC(=O)c1c(N=O)c(N=O)cc2c1oc1cc(C)oc(=O)c12.
What is the InChIKey of methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate?
The InChIKey is PQGMALNSIJVVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O7/c1-5-3-8-9(14(18)22-5)6-4-7(15-19)11(16-20)10(12(6)23-8)13(17)21-2/h3-4H,1-2H3.
What are the key properties of methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate?
methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate has a molecular weight of 316.23 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate is sourced from PubChem (CID 88574640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).