diethyl 2-(2-isocyanoethylideneamino)propanedioate

C10H14N2O4 — CID 91257182

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

About diethyl 2-(2-isocyanoethylideneamino)propanedioate

diethyl 2-(2-isocyanoethylideneamino)propanedioate (PubChem CID 91257182) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl 2-(2-isocyanoethylideneamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-isocyanoethylideneamino)propanedioate
PubChem CID91257182
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namediethyl 2-(2-isocyanoethylideneamino)propanedioate
SMILES[C-]#[N+]C/C=N/C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-9(13)8(10(14)16-5-2)12-7-6-11-3/h7-8H,4-6H2,1-2H3/b12-7+
InChIKeyHZADQGZXODLBRY-KPKJPENVSA-N
XLogP0.47
TPSA69.32 Ų
H-Bond Donors
H-Bond Acceptors5
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 ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-isocyanatopropanedioate
CID 101900714
Diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate
CID 174945180
Ethyl 3,6-diethoxy-5-methyl-2,5-dihydropyrazine-2-carboxylate
CID 342004
N-Carbethoxymethyliminomethylylmalonic acid dimethyl ester
CID 574937
Diethyl 2-(1-ethoxyethylideneamino)propanedioate
CID 11481965
Diethyl 2-(methoxymethylideneamino)propanedioate
CID 44248749
Diethyl 2-(ethylideneamino)propanedioate
CID 57073353
Diethyl 2-(2-cyanoethylideneamino)propanedioate
CID 90852298
Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Ethyl 2-(1-ethoxyethylideneamino)-3-oxopropanoate
CID 90897758
Diethyl 2-(2-cyanobutylideneamino)propanedioate
CID 90966553
Diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate
CID 91309594

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-isocyanoethylideneamino)propanedioate?
The IUPAC name of diethyl 2-(2-isocyanoethylideneamino)propanedioate (CID 91257182) is diethyl 2-(2-isocyanoethylideneamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-isocyanoethylideneamino)propanedioate?
The canonical SMILES for diethyl 2-(2-isocyanoethylideneamino)propanedioate is [C-]#[N+]C/C=N/C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-isocyanoethylideneamino)propanedioate?
The InChIKey is HZADQGZXODLBRY-KPKJPENVSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-15-9(13)8(10(14)16-5-2)12-7-6-11-3/h7-8H,4-6H2,1-2H3/b12-7+.
What are the key properties of diethyl 2-(2-isocyanoethylideneamino)propanedioate?
diethyl 2-(2-isocyanoethylideneamino)propanedioate has a molecular weight of 226.23 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-isocyanoethylideneamino)propanedioate is sourced from PubChem (CID 91257182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).