3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one

C13H8N2O5 — CID 88574751

IUPAC3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one
SMILESCc1cc2oc3cc(N=O)c(N=O)c(C)c3c2c(=O)o1
InChIInChI=1S/C13H8N2O5/c1-5-3-8-11(13(16)19-5)10-6(2)12(15-18)7(14-17)4-9(10)20-8/h3-4H,1-2H3
InChIKeyIUSMVSWUFLQKEV-UHFFFAOYSA-N
MW272.22 g/mol
LogP3.95
Rot. Bonds2

About 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one

3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one (PubChem CID 88574751) has the molecular formula C13H8N2O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one.

Molecular Properties

Compound Name3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one
PubChem CID88574751
Molecular FormulaC13H8N2O5
Molecular Weight272.22 g/mol
Exact Mass272.04
IUPAC Name3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one
SMILESCc1cc2oc3cc(N=O)c(N=O)c(C)c3c2c(=O)o1
InChIInChI=1S/C13H8N2O5/c1-5-3-8-11(13(16)19-5)10-6(2)12(15-18)7(14-17)4-9(10)20-8/h3-4H,1-2H3
InChIKeyIUSMVSWUFLQKEV-UHFFFAOYSA-N
XLogP3.95
TPSA102.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one with MolForge

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Related Compounds

2-Methyl-4-nitrobenzo[g][1]benzofuran-6,9-dione
CID 397023
Carboxy-dinitrodibenzofurane
CID 129772293
Ethyl 4-nitro-2-methyl-6-(trifluoromethyl)-1-benzofuran-3-carboxylate
CID 4492923
3,4-Diamino-6-phenoxyphthalic acid
CID 23440482
Methyl 4,5-diamino-2-methyl-7-benzofurancarboxylate
CID 67502542
Methyl 4-amino-2-methyl-5-nitro-7-benzofurancarboxylate
CID 67503468
Methyl 6-nitro-2-phenyl-1-benzofuran-3-carboxylate
CID 67981648
1-(4,5-Diamino-2-methyl-1-benzofuran-7-yl)ethanone
CID 69472756
Methyl 3-methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-carboxylate
CID 88574640
(3-Methyl-7,8-dinitroso-1-oxopyrano[4,3-b][1]benzofuran-6-yl) 2-ethylhexanoate
CID 88574684
3-methyl-7,8-dinitroso-2H-[1]benzofuro[3,2-c]pyridin-1-one
CID 88574742
7,8-Dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one
CID 88574768

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one?
The IUPAC name of 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one (CID 88574751) is 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one.
What is the SMILES notation for 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one?
The canonical SMILES for 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one is Cc1cc2oc3cc(N=O)c(N=O)c(C)c3c2c(=O)o1.
What is the InChIKey of 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one?
The InChIKey is IUSMVSWUFLQKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O5/c1-5-3-8-11(13(16)19-5)10-6(2)12(15-18)7(14-17)4-9(10)20-8/h3-4H,1-2H3.
What are the key properties of 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one?
3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one has a molecular weight of 272.22 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-7,8-dinitrosopyrano[4,3-b][1]benzofuran-1-one is sourced from PubChem (CID 88574751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).