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

C12H15NO5 — CID 118709737

IUPACethyl 2-(4-methoxyphenyl)-3-nitropropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C12H15NO5/c1-3-18-12(14)11(8-13(15)16)9-4-6-10(17-2)7-5-9/h4-7,11H,3,8H2,1-2H3
InChIKeyWSUJAAITYDGONJ-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.62
Rot. Bonds6

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

ethyl 2-(4-methoxyphenyl)-3-nitropropanoate (PubChem CID 118709737) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-3-nitropropanoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)-3-nitropropanoate
PubChem CID118709737
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl 2-(4-methoxyphenyl)-3-nitropropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C12H15NO5/c1-3-18-12(14)11(8-13(15)16)9-4-6-10(17-2)7-5-9/h4-7,11H,3,8H2,1-2H3
InChIKeyWSUJAAITYDGONJ-UHFFFAOYSA-N
XLogP1.62
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-3-nitropropanoate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)-3-nitropropanoate (CID 118709737) is ethyl 2-(4-methoxyphenyl)-3-nitropropanoate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)-3-nitropropanoate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)-3-nitropropanoate is CCOC(=O)C(C[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)-3-nitropropanoate?
The InChIKey is WSUJAAITYDGONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-18-12(14)11(8-13(15)16)9-4-6-10(17-2)7-5-9/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(4-methoxyphenyl)-3-nitropropanoate?
ethyl 2-(4-methoxyphenyl)-3-nitropropanoate has a molecular weight of 253.25 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)-3-nitropropanoate is sourced from PubChem (CID 118709737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).