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

C8H12N2O2 — CID 22751782

IUPAC1-aminoethyl 2-cyano-3-methylbut-2-enoate
SMILESCC(C)=C(C#N)C(=O)OC(C)N
InChIInChI=1S/C8H12N2O2/c1-5(2)7(4-9)8(11)12-6(3)10/h6H,10H2,1-3H3
InChIKeyOMNKQROFSFHZMI-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.69
Rot. Bonds2

About 1-aminoethyl 2-cyano-3-methylbut-2-enoate

1-aminoethyl 2-cyano-3-methylbut-2-enoate (PubChem CID 22751782) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-aminoethyl 2-cyano-3-methylbut-2-enoate.

Molecular Properties

Compound Name1-aminoethyl 2-cyano-3-methylbut-2-enoate
PubChem CID22751782
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-aminoethyl 2-cyano-3-methylbut-2-enoate
SMILESCC(C)=C(C#N)C(=O)OC(C)N
InChIInChI=1S/C8H12N2O2/c1-5(2)7(4-9)8(11)12-6(3)10/h6H,10H2,1-3H3
InChIKeyOMNKQROFSFHZMI-UHFFFAOYSA-N
XLogP0.69
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 2-cyano-3-methylbut-2-enoate?
The IUPAC name of 1-aminoethyl 2-cyano-3-methylbut-2-enoate (CID 22751782) is 1-aminoethyl 2-cyano-3-methylbut-2-enoate.
What is the SMILES notation for 1-aminoethyl 2-cyano-3-methylbut-2-enoate?
The canonical SMILES for 1-aminoethyl 2-cyano-3-methylbut-2-enoate is CC(C)=C(C#N)C(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl 2-cyano-3-methylbut-2-enoate?
The InChIKey is OMNKQROFSFHZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(2)7(4-9)8(11)12-6(3)10/h6H,10H2,1-3H3.
What are the key properties of 1-aminoethyl 2-cyano-3-methylbut-2-enoate?
1-aminoethyl 2-cyano-3-methylbut-2-enoate has a molecular weight of 168.20 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 2-cyano-3-methylbut-2-enoate is sourced from PubChem (CID 22751782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).