6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate

C14H14NO7- — CID 6935730

IUPAC6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate
SMILESCCOc1c([N+](=O)[O-])cc2c(C)c(C(=O)[O-])oc2c1OCC
InChIInChI=1S/C14H15NO7/c1-4-20-12-9(15(18)19)6-8-7(3)10(14(16)17)22-11(8)13(12)21-5-2/h6H,4-5H2,1-3H3,(H,16,17)/p-1
InChIKeyLTQJUWPGVPHZLC-UHFFFAOYSA-M
MW308.27 g/mol
LogP1.81
Rot. Bonds6

About 6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate

6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate (PubChem CID 6935730) has the molecular formula C14H14NO7- and a molecular weight of 308.27 g/mol. Its IUPAC name is 6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate
PubChem CID6935730
Molecular FormulaC14H14NO7-
Molecular Weight308.27 g/mol
Exact Mass308.08
IUPAC Name6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate
SMILESCCOc1c([N+](=O)[O-])cc2c(C)c(C(=O)[O-])oc2c1OCC
InChIInChI=1S/C14H15NO7/c1-4-20-12-9(15(18)19)6-8-7(3)10(14(16)17)22-11(8)13(12)21-5-2/h6H,4-5H2,1-3H3,(H,16,17)/p-1
InChIKeyLTQJUWPGVPHZLC-UHFFFAOYSA-M
XLogP1.81
TPSA114.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 51.81
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

2,3-diethoxy-4,6-dinitrophenol
CID 156633172
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
1-(4-ethoxy-3-fluoro-5-nitrophenyl)ethanone
CID 171013298
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
4,5-diethoxy-3-methyl-2-nitrobenzoic acid
CID 71435861
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
CID 3933377
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
5-bromo-1-chloro-2-ethoxy-3-nitrobenzene
CID 70699765
propan-2-yl N-(3,4-diethoxy-5-nitrophenyl)-N-methylcarbamate
CID 13421472

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate?
The IUPAC name of 6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate (CID 6935730) is 6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate.
What is the SMILES notation for 6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate?
The canonical SMILES for 6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate is CCOc1c([N+](=O)[O-])cc2c(C)c(C(=O)[O-])oc2c1OCC.
What is the InChIKey of 6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate?
The InChIKey is LTQJUWPGVPHZLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15NO7/c1-4-20-12-9(15(18)19)6-8-7(3)10(14(16)17)22-11(8)13(12)21-5-2/h6H,4-5H2,1-3H3,(H,16,17)/p-1.
What are the key properties of 6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate?
6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate has a molecular weight of 308.27 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-3-methyl-5-nitro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 6935730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).