ethyl (2R)-2-cyano-3-iminopropanoate

C6H8N2O2 — CID 7070584

IUPACethyl (2R)-2-cyano-3-iminopropanoate
SMILES[H]/N=C/[C@H](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+/t5-/m1/s1
InChIKeySEBWTSVLSWPBKR-ORBGIKNASA-N
MW140.14 g/mol
LogP0.34
Rot. Bonds3

About ethyl (2R)-2-cyano-3-iminopropanoate

ethyl (2R)-2-cyano-3-iminopropanoate (PubChem CID 7070584) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-3-iminopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-3-iminopropanoate
PubChem CID7070584
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Nameethyl (2R)-2-cyano-3-iminopropanoate
SMILES[H]/N=C/[C@H](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+/t5-/m1/s1
InChIKeySEBWTSVLSWPBKR-ORBGIKNASA-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 (2R)-2-cyano-3-iminopropanoate?
The IUPAC name of ethyl (2R)-2-cyano-3-iminopropanoate (CID 7070584) is ethyl (2R)-2-cyano-3-iminopropanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-3-iminopropanoate?
The canonical SMILES for ethyl (2R)-2-cyano-3-iminopropanoate is [H]/N=C/[C@H](C#N)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-cyano-3-iminopropanoate?
The InChIKey is SEBWTSVLSWPBKR-ORBGIKNASA-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+/t5-/m1/s1.
What are the key properties of ethyl (2R)-2-cyano-3-iminopropanoate?
ethyl (2R)-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 (2R)-2-cyano-3-iminopropanoate is sourced from PubChem (CID 7070584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).