ethyl 4,4-dicyano-3-iminobutanoate

C8H9N3O2 — CID 26916641

IUPACethyl 4,4-dicyano-3-iminobutanoate
SMILES[H]/N=C(\CC(=O)OCC)C(C#N)C#N
InChIInChI=1S/C8H9N3O2/c1-2-13-8(12)3-7(11)6(4-9)5-10/h6,11H,2-3H2,1H3/b11-7+
InChIKeyHUVYBRCTWKWKFH-YRNVUSSQSA-N
MW179.18 g/mol
LogP0.62
Rot. Bonds4

About ethyl 4,4-dicyano-3-iminobutanoate

ethyl 4,4-dicyano-3-iminobutanoate (PubChem CID 26916641) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is ethyl 4,4-dicyano-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4,4-dicyano-3-iminobutanoate
PubChem CID26916641
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Nameethyl 4,4-dicyano-3-iminobutanoate
SMILES[H]/N=C(\CC(=O)OCC)C(C#N)C#N
InChIInChI=1S/C8H9N3O2/c1-2-13-8(12)3-7(11)6(4-9)5-10/h6,11H,2-3H2,1H3/b11-7+
InChIKeyHUVYBRCTWKWKFH-YRNVUSSQSA-N
XLogP0.62
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dicyano-3-iminobutanoate?
The IUPAC name of ethyl 4,4-dicyano-3-iminobutanoate (CID 26916641) is ethyl 4,4-dicyano-3-iminobutanoate.
What is the SMILES notation for ethyl 4,4-dicyano-3-iminobutanoate?
The canonical SMILES for ethyl 4,4-dicyano-3-iminobutanoate is [H]/N=C(\CC(=O)OCC)C(C#N)C#N.
What is the InChIKey of ethyl 4,4-dicyano-3-iminobutanoate?
The InChIKey is HUVYBRCTWKWKFH-YRNVUSSQSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-13-8(12)3-7(11)6(4-9)5-10/h6,11H,2-3H2,1H3/b11-7+.
What are the key properties of ethyl 4,4-dicyano-3-iminobutanoate?
ethyl 4,4-dicyano-3-iminobutanoate has a molecular weight of 179.18 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dicyano-3-iminobutanoate is sourced from PubChem (CID 26916641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).