diethyl 2-(2-cyanopropylideneamino)propanedioate

C11H16N2O4 — CID 90879862

IUPACdiethyl 2-(2-cyanopropylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C/C(C)C#N)C(=O)OCC
InChIInChI=1S/C11H16N2O4/c1-4-16-10(14)9(11(15)17-5-2)13-7-8(3)6-12/h7-9H,4-5H2,1-3H3/b13-7+
InChIKeyOKRLVEMKHYKJBV-NTUHNPAUSA-N
MW240.26 g/mol
LogP0.71
Rot. Bonds6

About diethyl 2-(2-cyanopropylideneamino)propanedioate

diethyl 2-(2-cyanopropylideneamino)propanedioate (PubChem CID 90879862) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is diethyl 2-(2-cyanopropylideneamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyanopropylideneamino)propanedioate
PubChem CID90879862
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namediethyl 2-(2-cyanopropylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C/C(C)C#N)C(=O)OCC
InChIInChI=1S/C11H16N2O4/c1-4-16-10(14)9(11(15)17-5-2)13-7-8(3)6-12/h7-9H,4-5H2,1-3H3/b13-7+
InChIKeyOKRLVEMKHYKJBV-NTUHNPAUSA-N
XLogP0.71
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732
N-Carbethoxymethyliminomethylylmalonic acid dimethyl ester
CID 574937
Diethyl 2-(ethylideneamino)propanedioate
CID 57073353
Diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate
CID 90768372
Diethyl 2-(2-cyanoethylideneamino)propanedioate
CID 90852298
Diethyl 2-(2-cyanobutylideneamino)propanedioate
CID 90966553
Dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate
CID 91131967
Diethyl 2-(2-isocyanoethylideneamino)propanedioate
CID 91257182
Diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate
CID 91309594
Diethyl 2-(2-ethoxyethylideneamino)propanedioate
CID 117889929
methyl (4S)-2-[1-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 140032941

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyanopropylideneamino)propanedioate?
The IUPAC name of diethyl 2-(2-cyanopropylideneamino)propanedioate (CID 90879862) is diethyl 2-(2-cyanopropylideneamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-cyanopropylideneamino)propanedioate?
The canonical SMILES for diethyl 2-(2-cyanopropylideneamino)propanedioate is CCOC(=O)C(/N=C/C(C)C#N)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyanopropylideneamino)propanedioate?
The InChIKey is OKRLVEMKHYKJBV-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-16-10(14)9(11(15)17-5-2)13-7-8(3)6-12/h7-9H,4-5H2,1-3H3/b13-7+.
What are the key properties of diethyl 2-(2-cyanopropylideneamino)propanedioate?
diethyl 2-(2-cyanopropylideneamino)propanedioate has a molecular weight of 240.26 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyanopropylideneamino)propanedioate is sourced from PubChem (CID 90879862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).