methyl (E)-3-amino-2-cyanoprop-2-enoate

C5H6N2O2 — CID 12525757

IUPACmethyl (E)-3-amino-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/N
InChIInChI=1S/C5H6N2O2/c1-9-5(8)4(2-6)3-7/h2H,6H2,1H3/b4-2+
InChIKeyVAJUIHJBPIKSHM-DUXPYHPUSA-N
MW126.11 g/mol
LogP-0.47
Rot. Bonds1

About methyl (E)-3-amino-2-cyanoprop-2-enoate

methyl (E)-3-amino-2-cyanoprop-2-enoate (PubChem CID 12525757) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is methyl (E)-3-amino-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-2-cyanoprop-2-enoate
PubChem CID12525757
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Namemethyl (E)-3-amino-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/N
InChIInChI=1S/C5H6N2O2/c1-9-5(8)4(2-6)3-7/h2H,6H2,1H3/b4-2+
InChIKeyVAJUIHJBPIKSHM-DUXPYHPUSA-N
XLogP-0.47
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.47
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'}

Analyze methyl (E)-3-amino-2-cyanoprop-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 methyl (E)-3-amino-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-amino-2-cyanoprop-2-enoate (CID 12525757) is methyl (E)-3-amino-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-amino-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/N.
What is the InChIKey of methyl (E)-3-amino-2-cyanoprop-2-enoate?
The InChIKey is VAJUIHJBPIKSHM-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-9-5(8)4(2-6)3-7/h2H,6H2,1H3/b4-2+.
What are the key properties of methyl (E)-3-amino-2-cyanoprop-2-enoate?
methyl (E)-3-amino-2-cyanoprop-2-enoate has a molecular weight of 126.11 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-2-cyanoprop-2-enoate is sourced from PubChem (CID 12525757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).