ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate

C12H14N2O5 — CID 57199121

IUPACethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C)(N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-3-19-11(16)12(2,13)10(15)8-5-4-6-9(7-8)14(17)18/h4-7H,3,13H2,1-2H3
InChIKeyOSMNSMYMFOBTIC-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.06
Rot. Bonds5

About ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate

ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate (PubChem CID 57199121) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
PubChem CID57199121
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Nameethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C)(N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-3-19-11(16)12(2,13)10(15)8-5-4-6-9(7-8)14(17)18/h4-7H,3,13H2,1-2H3
InChIKeyOSMNSMYMFOBTIC-UHFFFAOYSA-N
XLogP1.06
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate (CID 57199121) is ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate is CCOC(=O)C(C)(N)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate?
The InChIKey is OSMNSMYMFOBTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-3-19-11(16)12(2,13)10(15)8-5-4-6-9(7-8)14(17)18/h4-7H,3,13H2,1-2H3.
What are the key properties of ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate?
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate has a molecular weight of 266.25 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 57199121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).