ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate

C14H16N2O6 — CID 21110117

IUPACethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate
SMILESCCNC(=O)C(C(=O)OCC)c1cc([N+](=O)[O-])ccc1C=O
InChIInChI=1S/C14H16N2O6/c1-3-15-13(18)12(14(19)22-4-2)11-7-10(16(20)21)6-5-9(11)8-17/h5-8,12H,3-4H2,1-2H3,(H,15,18)
InChIKeyXXXDWXORDQNJRQ-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.19
Rot. Bonds7

About ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate

ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate (PubChem CID 21110117) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate
PubChem CID21110117
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Nameethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate
SMILESCCNC(=O)C(C(=O)OCC)c1cc([N+](=O)[O-])ccc1C=O
InChIInChI=1S/C14H16N2O6/c1-3-15-13(18)12(14(19)22-4-2)11-7-10(16(20)21)6-5-9(11)8-17/h5-8,12H,3-4H2,1-2H3,(H,15,18)
InChIKeyXXXDWXORDQNJRQ-UHFFFAOYSA-N
XLogP1.19
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate (CID 21110117) is ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate is CCNC(=O)C(C(=O)OCC)c1cc([N+](=O)[O-])ccc1C=O.
What is the InChIKey of ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate?
The InChIKey is XXXDWXORDQNJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-3-15-13(18)12(14(19)22-4-2)11-7-10(16(20)21)6-5-9(11)8-17/h5-8,12H,3-4H2,1-2H3,(H,15,18).
What are the key properties of ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate?
ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate has a molecular weight of 308.29 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 21110117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).