diethyl 2-(2-cyanoethylideneamino)propanedioate

C10H14N2O4 — CID 90852298

IUPACdiethyl 2-(2-cyanoethylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C/CC#N)C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-3-15-9(13)8(10(14)16-4-2)12-7-5-6-11/h7-8H,3-5H2,1-2H3/b12-7+
InChIKeyVCCGMEOQHNLWCL-KPKJPENVSA-N
MW226.23 g/mol
LogP0.47
Rot. Bonds6

About diethyl 2-(2-cyanoethylideneamino)propanedioate

diethyl 2-(2-cyanoethylideneamino)propanedioate (PubChem CID 90852298) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl 2-(2-cyanoethylideneamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyanoethylideneamino)propanedioate
PubChem CID90852298
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namediethyl 2-(2-cyanoethylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C/CC#N)C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-3-15-9(13)8(10(14)16-4-2)12-7-5-6-11/h7-8H,3-5H2,1-2H3/b12-7+
InChIKeyVCCGMEOQHNLWCL-KPKJPENVSA-N
XLogP0.47
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.47
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

Diethyl 2-(ethylideneamino)propanedioate
CID 57073353
Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Diethyl 2-(2-cyanobutylideneamino)propanedioate
CID 90966553
Diethyl 2-(2-isocyanoethylideneamino)propanedioate
CID 91257182
Diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate
CID 91309594
Diethyl 2-(2-ethoxyethylideneamino)propanedioate
CID 117889929
ethyl (2S)-2-cyano-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminopropanoate
CID 8811904
Dimethyl 2-(1-ethoxyethylideneamino)propanedioate
CID 11106808
Ethyl 3,6-dimethoxy-2,5-dihydropyrazine-2-carboxylate
CID 86244681

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyanoethylideneamino)propanedioate?
The IUPAC name of diethyl 2-(2-cyanoethylideneamino)propanedioate (CID 90852298) is diethyl 2-(2-cyanoethylideneamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-cyanoethylideneamino)propanedioate?
The canonical SMILES for diethyl 2-(2-cyanoethylideneamino)propanedioate is CCOC(=O)C(/N=C/CC#N)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyanoethylideneamino)propanedioate?
The InChIKey is VCCGMEOQHNLWCL-KPKJPENVSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-15-9(13)8(10(14)16-4-2)12-7-5-6-11/h7-8H,3-5H2,1-2H3/b12-7+.
What are the key properties of diethyl 2-(2-cyanoethylideneamino)propanedioate?
diethyl 2-(2-cyanoethylideneamino)propanedioate has a molecular weight of 226.23 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyanoethylideneamino)propanedioate is sourced from PubChem (CID 90852298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).