ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate

C11H13N3O4 — CID 15581817

IUPACethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\NC(=O)N(C(C)C)C1=O
InChIInChI=1S/C11H13N3O4/c1-4-18-10(16)7(5-12)8-9(15)14(6(2)3)11(17)13-8/h6H,4H2,1-3H3,(H,13,17)/b8-7-
InChIKeyPSWQPALWKDQRRB-FPLPWBNLSA-N
MW251.24 g/mol
LogP0.29
Rot. Bonds3

About ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate

ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate (PubChem CID 15581817) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate
PubChem CID15581817
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Nameethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\NC(=O)N(C(C)C)C1=O
InChIInChI=1S/C11H13N3O4/c1-4-18-10(16)7(5-12)8-9(15)14(6(2)3)11(17)13-8/h6H,4H2,1-3H3,(H,13,17)/b8-7-
InChIKeyPSWQPALWKDQRRB-FPLPWBNLSA-N
XLogP0.29
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate (CID 15581817) is ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate is CCOC(=O)/C(C#N)=C1\NC(=O)N(C(C)C)C1=O.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate?
The InChIKey is PSWQPALWKDQRRB-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-4-18-10(16)7(5-12)8-9(15)14(6(2)3)11(17)13-8/h6H,4H2,1-3H3,(H,13,17)/b8-7-.
What are the key properties of ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate?
ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate has a molecular weight of 251.24 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate is sourced from PubChem (CID 15581817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).