ethyl 2-cyano-3-iminopropanoate

C6H8N2O2 — CID 78443559

IUPACethyl 2-cyano-3-iminopropanoate
SMILES[H]/N=C/C(C#N)C(=O)OCC
InChIInChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3,5,7H,2H2,1H3/b7-3+
InChIKeySEBWTSVLSWPBKR-XVNBXDOJSA-N
MW140.14 g/mol
LogP0.34
Rot. Bonds3

About ethyl 2-cyano-3-iminopropanoate

ethyl 2-cyano-3-iminopropanoate (PubChem CID 78443559) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is ethyl 2-cyano-3-iminopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-iminopropanoate
PubChem CID78443559
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Nameethyl 2-cyano-3-iminopropanoate
SMILES[H]/N=C/C(C#N)C(=O)OCC
InChIInChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3,5,7H,2H2,1H3/b7-3+
InChIKeySEBWTSVLSWPBKR-XVNBXDOJSA-N
XLogP0.34
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-cyano-3-iminopropanoate?
The IUPAC name of ethyl 2-cyano-3-iminopropanoate (CID 78443559) is ethyl 2-cyano-3-iminopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-iminopropanoate?
The canonical SMILES for ethyl 2-cyano-3-iminopropanoate is [H]/N=C/C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3-iminopropanoate?
The InChIKey is SEBWTSVLSWPBKR-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-2-10-6(9)5(3-7)4-8/h3,5,7H,2H2,1H3/b7-3+.
What are the key properties of ethyl 2-cyano-3-iminopropanoate?
ethyl 2-cyano-3-iminopropanoate has a molecular weight of 140.14 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-iminopropanoate is sourced from PubChem (CID 78443559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).