ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate

C12H16N2O5 — CID 175070087

IUPACethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
SMILESCCOC(=O)C(OCCN)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O5/c1-2-18-12(15)11(19-8-7-13)9-3-5-10(6-4-9)14(16)17/h3-6,11H,2,7-8,13H2,1H3
InChIKeyBCHUBENMZVYAHB-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.17
Rot. Bonds7

About ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate

ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate (PubChem CID 175070087) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
PubChem CID175070087
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nameethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
SMILESCCOC(=O)C(OCCN)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O5/c1-2-18-12(15)11(19-8-7-13)9-3-5-10(6-4-9)14(16)17/h3-6,11H,2,7-8,13H2,1H3
InChIKeyBCHUBENMZVYAHB-UHFFFAOYSA-N
XLogP1.17
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.17
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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Related Compounds

tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate (CID 175070087) is ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate is CCOC(=O)C(OCCN)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate?
The InChIKey is BCHUBENMZVYAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-2-18-12(15)11(19-8-7-13)9-3-5-10(6-4-9)14(16)17/h3-6,11H,2,7-8,13H2,1H3.
What are the key properties of ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate?
ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate has a molecular weight of 268.27 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate is sourced from PubChem (CID 175070087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).