ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate

C8H11N3O2 — CID 3658739

IUPACethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate
SMILESCCOC(=O)C=Cn1ccnc1N
InChIInChI=1S/C8H11N3O2/c1-2-13-7(12)3-5-11-6-4-10-8(11)9/h3-6H,2H2,1H3,(H2,9,10)
InChIKeyOYLAJRXWDLYQRI-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.50
Rot. Bonds3

About ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate

ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate (PubChem CID 3658739) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate
PubChem CID3658739
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Nameethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate
SMILESCCOC(=O)C=Cn1ccnc1N
InChIInChI=1S/C8H11N3O2/c1-2-13-7(12)3-5-11-6-4-10-8(11)9/h3-6H,2H2,1H3,(H2,9,10)
InChIKeyOYLAJRXWDLYQRI-UHFFFAOYSA-N
XLogP0.50
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate (CID 3658739) is ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate is CCOC(=O)C=Cn1ccnc1N.
What is the InChIKey of ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate?
The InChIKey is OYLAJRXWDLYQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-13-7(12)3-5-11-6-4-10-8(11)9/h3-6H,2H2,1H3,(H2,9,10).
What are the key properties of ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate?
ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate has a molecular weight of 181.19 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate is sourced from PubChem (CID 3658739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).