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

C13H11N3O4 — CID 104572259

IUPACethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H11N3O4/c1-3-20-12(17)13(2,8-15)10-4-5-11(16(18)19)9(6-10)7-14/h4-6H,3H2,1-2H3
InChIKeyLHLCCAXABFOBSJ-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.81
Rot. Bonds4

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

ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate (PubChem CID 104572259) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
PubChem CID104572259
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Nameethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H11N3O4/c1-3-20-12(17)13(2,8-15)10-4-5-11(16(18)19)9(6-10)7-14/h4-6H,3H2,1-2H3
InChIKeyLHLCCAXABFOBSJ-UHFFFAOYSA-N
XLogP1.81
TPSA117.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)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

ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
CID 104572305
ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293
ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate
CID 116739939
ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
CID 69115302
ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
CID 20532025
ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
CID 103519861
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
CID 113324293
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
CID 10381184
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-(3-cyano-4-nitroanilino)-2-methylpropanamide
CID 115500213
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate (CID 104572259) is ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate is CCOC(=O)C(C)(C#N)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate?
The InChIKey is LHLCCAXABFOBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-3-20-12(17)13(2,8-15)10-4-5-11(16(18)19)9(6-10)7-14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate?
ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate has a molecular weight of 273.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate is sourced from PubChem (CID 104572259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).