2-aminoethyl 3-cyano-2-methylbut-2-enoate

C8H12N2O2 — CID 54050516

IUPAC2-aminoethyl 3-cyano-2-methylbut-2-enoate
SMILESCC(C#N)=C(C)C(=O)OCCN
InChIInChI=1S/C8H12N2O2/c1-6(5-10)7(2)8(11)12-4-3-9/h3-4,9H2,1-2H3
InChIKeyLSOIJOOTVJBPRB-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.35
Rot. Bonds3

About 2-aminoethyl 3-cyano-2-methylbut-2-enoate

2-aminoethyl 3-cyano-2-methylbut-2-enoate (PubChem CID 54050516) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-aminoethyl 3-cyano-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-aminoethyl 3-cyano-2-methylbut-2-enoate
PubChem CID54050516
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-aminoethyl 3-cyano-2-methylbut-2-enoate
SMILESCC(C#N)=C(C)C(=O)OCCN
InChIInChI=1S/C8H12N2O2/c1-6(5-10)7(2)8(11)12-4-3-9/h3-4,9H2,1-2H3
InChIKeyLSOIJOOTVJBPRB-UHFFFAOYSA-N
XLogP0.35
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 3-cyano-2-methylbut-2-enoate?
The IUPAC name of 2-aminoethyl 3-cyano-2-methylbut-2-enoate (CID 54050516) is 2-aminoethyl 3-cyano-2-methylbut-2-enoate.
What is the SMILES notation for 2-aminoethyl 3-cyano-2-methylbut-2-enoate?
The canonical SMILES for 2-aminoethyl 3-cyano-2-methylbut-2-enoate is CC(C#N)=C(C)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl 3-cyano-2-methylbut-2-enoate?
The InChIKey is LSOIJOOTVJBPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(5-10)7(2)8(11)12-4-3-9/h3-4,9H2,1-2H3.
What are the key properties of 2-aminoethyl 3-cyano-2-methylbut-2-enoate?
2-aminoethyl 3-cyano-2-methylbut-2-enoate has a molecular weight of 168.20 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 3-cyano-2-methylbut-2-enoate is sourced from PubChem (CID 54050516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).