ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate

C14H16N2O5 — CID 76930238

IUPACethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-2-21-14(18)9-10-15-13(17)8-7-11-5-3-4-6-12(11)16(19)20/h3-8H,2,9-10H2,1H3,(H,15,17)
InChIKeyHWVJZOHFUBPZTF-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.68
Rot. Bonds7

About ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate

ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate (PubChem CID 76930238) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
PubChem CID76930238
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-2-21-14(18)9-10-15-13(17)8-7-11-5-3-4-6-12(11)16(19)20/h3-8H,2,9-10H2,1H3,(H,15,17)
InChIKeyHWVJZOHFUBPZTF-UHFFFAOYSA-N
XLogP1.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
(E)-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9366323
ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
CID 39028814
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72685712
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
(E)-N-[3-(N-ethylanilino)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 24654889
ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate
CID 117059633
3-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1309696

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate?
The IUPAC name of ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate (CID 76930238) is ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate is CCOC(=O)CCNC(=O)C=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate?
The InChIKey is HWVJZOHFUBPZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-21-14(18)9-10-15-13(17)8-7-11-5-3-4-6-12(11)16(19)20/h3-8H,2,9-10H2,1H3,(H,15,17).
What are the key properties of ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate?
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate has a molecular weight of 292.29 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 76930238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).