ethyl 3-(4-amino-2-nitrophenyl)propanoate

C11H14N2O4 — CID 89337654

IUPACethyl 3-(4-amino-2-nitrophenyl)propanoate
SMILESCCOC(=O)CCc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-2-17-11(14)6-4-8-3-5-9(12)7-10(8)13(15)16/h3,5,7H,2,4,6,12H2,1H3
InChIKeyIYLOLYDIHMGRFM-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.67
Rot. Bonds5

About ethyl 3-(4-amino-2-nitrophenyl)propanoate

ethyl 3-(4-amino-2-nitrophenyl)propanoate (PubChem CID 89337654) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 3-(4-amino-2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-amino-2-nitrophenyl)propanoate
PubChem CID89337654
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl 3-(4-amino-2-nitrophenyl)propanoate
SMILESCCOC(=O)CCc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-2-17-11(14)6-4-8-3-5-9(12)7-10(8)13(15)16/h3,5,7H,2,4,6,12H2,1H3
InChIKeyIYLOLYDIHMGRFM-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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

ethyl 3-(5-acetyl-2-nitrophenyl)propanoate
CID 158294898
ethyl 3-(5-amino-2-hydroxyphenyl)propanoate
CID 3847295
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate
CID 2749821
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 3-[5-amino-2-(2-methoxyethoxy)phenyl]propanoate
CID 146676304
4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline
CID 123197352
(4-amino-2-nitrophenyl)methyl-trimethylazanium
CID 71396229
ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate
CID 142479118

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-2-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-(4-amino-2-nitrophenyl)propanoate (CID 89337654) is ethyl 3-(4-amino-2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-amino-2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-(4-amino-2-nitrophenyl)propanoate is CCOC(=O)CCc1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-amino-2-nitrophenyl)propanoate?
The InChIKey is IYLOLYDIHMGRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-17-11(14)6-4-8-3-5-9(12)7-10(8)13(15)16/h3,5,7H,2,4,6,12H2,1H3.
What are the key properties of ethyl 3-(4-amino-2-nitrophenyl)propanoate?
ethyl 3-(4-amino-2-nitrophenyl)propanoate has a molecular weight of 238.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-2-nitrophenyl)propanoate is sourced from PubChem (CID 89337654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).