diethyl 2-(2-cyanophenyl)propanedioate

C14H15NO4 — CID 13050091

IUPACdiethyl 2-(2-cyanophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccccc1C#N
InChIInChI=1S/C14H15NO4/c1-3-18-13(16)12(14(17)19-4-2)11-8-6-5-7-10(11)9-15/h5-8,12H,3-4H2,1-2H3
InChIKeyUWHNMPORPDDRRF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.77
Rot. Bonds5

About diethyl 2-(2-cyanophenyl)propanedioate

diethyl 2-(2-cyanophenyl)propanedioate (PubChem CID 13050091) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is diethyl 2-(2-cyanophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyanophenyl)propanedioate
PubChem CID13050091
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namediethyl 2-(2-cyanophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccccc1C#N
InChIInChI=1S/C14H15NO4/c1-3-18-13(16)12(14(17)19-4-2)11-8-6-5-7-10(11)9-15/h5-8,12H,3-4H2,1-2H3
InChIKeyUWHNMPORPDDRRF-UHFFFAOYSA-N
XLogP1.77
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
methyl (2S)-2-amino-2-(2-cyanophenyl)acetate
CID 130692626
propyl 4-(2-cyanophenyl)-4-hydroxybutanoate
CID 107936565
2-(1-amino-2-oxopropyl)benzonitrile
CID 55294703
1-(2-cyanophenyl)butyl benzoate
CID 70559394
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
dimethyl 2-(2-ethynylphenyl)propanedioate
CID 101493084
ethyl 2-(2-cyano-N-methylanilino)pentanoate
CID 83041345

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyanophenyl)propanedioate?
The IUPAC name of diethyl 2-(2-cyanophenyl)propanedioate (CID 13050091) is diethyl 2-(2-cyanophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-cyanophenyl)propanedioate?
The canonical SMILES for diethyl 2-(2-cyanophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccccc1C#N.
What is the InChIKey of diethyl 2-(2-cyanophenyl)propanedioate?
The InChIKey is UWHNMPORPDDRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-18-13(16)12(14(17)19-4-2)11-8-6-5-7-10(11)9-15/h5-8,12H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-cyanophenyl)propanedioate?
diethyl 2-(2-cyanophenyl)propanedioate has a molecular weight of 261.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyanophenyl)propanedioate is sourced from PubChem (CID 13050091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).