ethyl 3-amino-3-(3-nitrophenyl)propanoate

C11H14N2O4 — CID 592195

IUPACethyl 3-amino-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)CC(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-2-17-11(14)7-10(12)8-4-3-5-9(6-8)13(15)16/h3-6,10H,2,7,12H2,1H3
InChIKeyVDXTZDRXJICHPV-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.55
Rot. Bonds5

About ethyl 3-amino-3-(3-nitrophenyl)propanoate

ethyl 3-amino-3-(3-nitrophenyl)propanoate (PubChem CID 592195) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 3-amino-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(3-nitrophenyl)propanoate
PubChem CID592195
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl 3-amino-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)CC(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-2-17-11(14)7-10(12)8-4-3-5-9(6-8)13(15)16/h3-6,10H,2,7,12H2,1H3
InChIKeyVDXTZDRXJICHPV-UHFFFAOYSA-N
XLogP1.55
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
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 3-amino-3-(3-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-amino-3-(3-nitrophenyl)propanoate (CID 592195) is ethyl 3-amino-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(3-nitrophenyl)propanoate is CCOC(=O)CC(N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-amino-3-(3-nitrophenyl)propanoate?
The InChIKey is VDXTZDRXJICHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-17-11(14)7-10(12)8-4-3-5-9(6-8)13(15)16/h3-6,10H,2,7,12H2,1H3.
What are the key properties of ethyl 3-amino-3-(3-nitrophenyl)propanoate?
ethyl 3-amino-3-(3-nitrophenyl)propanoate has a molecular weight of 238.24 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 592195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).