diethyl 2-(2-cyanobutylideneamino)propanedioate

C12H18N2O4 — CID 90966553

IUPACdiethyl 2-(2-cyanobutylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C/C(C#N)CC)C(=O)OCC
InChIInChI=1S/C12H18N2O4/c1-4-9(7-13)8-14-10(11(15)17-5-2)12(16)18-6-3/h8-10H,4-6H2,1-3H3/b14-8+
InChIKeyZRNCXRNXHWBJHK-RIYZIHGNSA-N
MW254.29 g/mol
LogP1.10
Rot. Bonds7

About diethyl 2-(2-cyanobutylideneamino)propanedioate

diethyl 2-(2-cyanobutylideneamino)propanedioate (PubChem CID 90966553) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is diethyl 2-(2-cyanobutylideneamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyanobutylideneamino)propanedioate
PubChem CID90966553
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namediethyl 2-(2-cyanobutylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C/C(C#N)CC)C(=O)OCC
InChIInChI=1S/C12H18N2O4/c1-4-9(7-13)8-14-10(11(15)17-5-2)12(16)18-6-3/h8-10H,4-6H2,1-3H3/b14-8+
InChIKeyZRNCXRNXHWBJHK-RIYZIHGNSA-N
XLogP1.10
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.10
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
Diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate
CID 90768372
Diethyl 2-(2-cyanoethylideneamino)propanedioate
CID 90852298
Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
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-methoxy-2-oxoethyl)iminomethyl]propanedioate
CID 7074898
ethyl (2S)-2-cyano-3-[(2S)-1-methoxypropan-2-yl]iminopropanoate
CID 8811556
ethyl (2S)-2-cyano-3-[(2R)-1-methoxypropan-2-yl]iminopropanoate
CID 8811557
ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate
CID 8811904

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyanobutylideneamino)propanedioate?
The IUPAC name of diethyl 2-(2-cyanobutylideneamino)propanedioate (CID 90966553) is diethyl 2-(2-cyanobutylideneamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-cyanobutylideneamino)propanedioate?
The canonical SMILES for diethyl 2-(2-cyanobutylideneamino)propanedioate is CCOC(=O)C(/N=C/C(C#N)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyanobutylideneamino)propanedioate?
The InChIKey is ZRNCXRNXHWBJHK-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-9(7-13)8-14-10(11(15)17-5-2)12(16)18-6-3/h8-10H,4-6H2,1-3H3/b14-8+.
What are the key properties of diethyl 2-(2-cyanobutylideneamino)propanedioate?
diethyl 2-(2-cyanobutylideneamino)propanedioate has a molecular weight of 254.29 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyanobutylideneamino)propanedioate is sourced from PubChem (CID 90966553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).