ethyl 2-(2-amino-3-nitrophenyl)propanoate

C11H14N2O4 — CID 106987675

IUPACethyl 2-(2-amino-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C11H14N2O4/c1-3-17-11(14)7(2)8-5-4-6-9(10(8)12)13(15)16/h4-7H,3,12H2,1-2H3
InChIKeyPSLOWBHZHZIYQE-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.84
Rot. Bonds4

About ethyl 2-(2-amino-3-nitrophenyl)propanoate

ethyl 2-(2-amino-3-nitrophenyl)propanoate (PubChem CID 106987675) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 2-(2-amino-3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-3-nitrophenyl)propanoate
PubChem CID106987675
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl 2-(2-amino-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C11H14N2O4/c1-3-17-11(14)7(2)8-5-4-6-9(10(8)12)13(15)16/h4-7H,3,12H2,1-2H3
InChIKeyPSLOWBHZHZIYQE-UHFFFAOYSA-N
XLogP1.84
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[(1S)-1-aminopropyl]-6-nitroaniline
CID 55268839
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
2-(2-amino-3-nitrophenyl)octanoic acid
CID 106987303
prop-2-enyl 2-(2-nitrophenyl)propanoate
CID 101449684
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid
CID 106987389
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-3-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-(2-amino-3-nitrophenyl)propanoate (CID 106987675) is ethyl 2-(2-amino-3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-(2-amino-3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-(2-amino-3-nitrophenyl)propanoate is CCOC(=O)C(C)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of ethyl 2-(2-amino-3-nitrophenyl)propanoate?
The InChIKey is PSLOWBHZHZIYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-17-11(14)7(2)8-5-4-6-9(10(8)12)13(15)16/h4-7H,3,12H2,1-2H3.
What are the key properties of ethyl 2-(2-amino-3-nitrophenyl)propanoate?
ethyl 2-(2-amino-3-nitrophenyl)propanoate has a molecular weight of 238.24 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-3-nitrophenyl)propanoate is sourced from PubChem (CID 106987675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).