ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran

C15H19NO6 — CID 142854131

IUPACethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran
SMILESCC.COc1ccc([N+](=O)[O-])c2cc(C3(C)OCCO3)oc12
InChIInChI=1S/C13H13NO6.C2H6/c1-13(18-5-6-19-13)11-7-8-9(14(15)16)3-4-10(17-2)12(8)20-11;1-2/h3-4,7H,5-6H2,1-2H3;1-2H3
InChIKeyFDEYEVXKONPGNL-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.60
Rot. Bonds3

About ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran

ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran (PubChem CID 142854131) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran.

Molecular Properties

Compound Nameethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran
PubChem CID142854131
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Nameethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran
SMILESCC.COc1ccc([N+](=O)[O-])c2cc(C3(C)OCCO3)oc12
InChIInChI=1S/C13H13NO6.C2H6/c1-13(18-5-6-19-13)11-7-8-9(14(15)16)3-4-10(17-2)12(8)20-11;1-2/h3-4,7H,5-6H2,1-2H3;1-2H3
InChIKeyFDEYEVXKONPGNL-UHFFFAOYSA-N
XLogP3.60
TPSA83.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone
CID 12809468
2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 10246442
2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 11536412
N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658389
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one
CID 44583489
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
8-methoxy-3-methyl-5-nitroquinolin-2-amine
CID 63231551
4-(2,2-dibromocyclopropyl)-1-methoxy-2-nitrobenzene
CID 169224101
7-methoxy-3,3-dimethyl-4-nitro-1H-indol-2-one
CID 81223570

Frequently Asked Questions

What is the IUPAC name of ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran?
The IUPAC name of ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran (CID 142854131) is ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran.
What is the SMILES notation for ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran?
The canonical SMILES for ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran is CC.COc1ccc([N+](=O)[O-])c2cc(C3(C)OCCO3)oc12.
What is the InChIKey of ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran?
The InChIKey is FDEYEVXKONPGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6.C2H6/c1-13(18-5-6-19-13)11-7-8-9(14(15)16)3-4-10(17-2)12(8)20-11;1-2/h3-4,7H,5-6H2,1-2H3;1-2H3.
What are the key properties of ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran?
ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran has a molecular weight of 309.32 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran is sourced from PubChem (CID 142854131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).