ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate

C12H15NO6 — CID 58879214

IUPACethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate
SMILESCCOC(=O)C(O)(C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C12H15NO6/c1-3-19-11(14)12(15,8-13(16)17)9-4-6-10(18-2)7-5-9/h4-7,15H,3,8H2,1-2H3
InChIKeyBMLXFQFWVJFASR-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.72
Rot. Bonds6

About ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate

ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate (PubChem CID 58879214) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate
PubChem CID58879214
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate
SMILESCCOC(=O)C(O)(C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C12H15NO6/c1-3-19-11(14)12(15,8-13(16)17)9-4-6-10(18-2)7-5-9/h4-7,15H,3,8H2,1-2H3
InChIKeyBMLXFQFWVJFASR-UHFFFAOYSA-N
XLogP0.72
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate?
The IUPAC name of ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate (CID 58879214) is ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate?
The canonical SMILES for ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate is CCOC(=O)C(O)(C[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate?
The InChIKey is BMLXFQFWVJFASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-3-19-11(14)12(15,8-13(16)17)9-4-6-10(18-2)7-5-9/h4-7,15H,3,8H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate?
ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate has a molecular weight of 269.25 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(4-methoxyphenyl)-3-nitropropanoate is sourced from PubChem (CID 58879214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).