diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate

C16H21NO7 — CID 102106132

IUPACdiethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1OC
InChIInChI=1S/C16H21NO7/c1-4-23-15(18)14(16(19)24-5-2)12(10-17(20)21)11-8-6-7-9-13(11)22-3/h6-9,12,14H,4-5,10H2,1-3H3
InChIKeyKEYXDHAFMJXTPO-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.80
Rot. Bonds9

About diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate

diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate (PubChem CID 102106132) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate
PubChem CID102106132
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Namediethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1OC
InChIInChI=1S/C16H21NO7/c1-4-23-15(18)14(16(19)24-5-2)12(10-17(20)21)11-8-6-7-9-13(11)22-3/h6-9,12,14H,4-5,10H2,1-3H3
InChIKeyKEYXDHAFMJXTPO-UHFFFAOYSA-N
XLogP1.80
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate (CID 102106132) is diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1OC.
What is the InChIKey of diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate?
The InChIKey is KEYXDHAFMJXTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-4-23-15(18)14(16(19)24-5-2)12(10-17(20)21)11-8-6-7-9-13(11)22-3/h6-9,12,14H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate?
diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate has a molecular weight of 339.34 g/mol, XLogP of 1.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-methoxyphenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 102106132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).