diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate

C15H17NO7 — CID 53495732

IUPACdiethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccccc2C1C[N+](=O)[O-]
InChIInChI=1S/C15H17NO7/c1-3-21-13(17)15(14(18)22-4-2)11(9-16(19)20)10-7-5-6-8-12(10)23-15/h5-8,11H,3-4,9H2,1-2H3
InChIKeyDSWHCFXFNFVUGF-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.30
Rot. Bonds6

About diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate

diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate (PubChem CID 53495732) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate
PubChem CID53495732
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Namediethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccccc2C1C[N+](=O)[O-]
InChIInChI=1S/C15H17NO7/c1-3-21-13(17)15(14(18)22-4-2)11(9-16(19)20)10-7-5-6-8-12(10)23-15/h5-8,11H,3-4,9H2,1-2H3
InChIKeyDSWHCFXFNFVUGF-UHFFFAOYSA-N
XLogP1.30
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-5-fluoro-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate
CID 138965669
methyl (3aR,9R,9aS)-3a-methoxy-9-(nitromethyl)-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate
CID 101569198
methyl (3aR,9R,9aS)-9-(nitromethyl)-2,3,3a,9-tetrahydro-1H-cyclopenta[b]chromene-9a-carboxylate
CID 101569204
methyl (4R)-2-methyl-4-(nitromethyl)-4H-chromene-3-carboxylate
CID 101808155
dimethyl 2-[(1R)-1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate
CID 118132799
Dimethyl 2-[1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-nitroethyl]propanedioate
CID 126669365
[4-Ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium
CID 142451266
Ethyl 2,2-difluoro-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 153318105
1-[(2R,3S)-6-methyl-3-(nitromethyl)-2,3-dihydro-1-benzofuran-2-yl]ethanone
CID 60201334
dimethyl 2-[(1R)-1-(2-methoxyphenyl)-2-nitroethyl]propanedioate
CID 101773113
Diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102106132
ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate
CID 138965535

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate (CID 53495732) is diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccccc2C1C[N+](=O)[O-].
What is the InChIKey of diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate?
The InChIKey is DSWHCFXFNFVUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-3-21-13(17)15(14(18)22-4-2)11(9-16(19)20)10-7-5-6-8-12(10)23-15/h5-8,11H,3-4,9H2,1-2H3.
What are the key properties of diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate?
diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate has a molecular weight of 323.30 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 53495732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).