ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate

C7H10N2O3 — CID 163674717

IUPACethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate
SMILESCCOC(=O)/C(OC)=C(\N)C#N
InChIInChI=1S/C7H10N2O3/c1-3-12-7(10)6(11-2)5(9)4-8/h3,9H2,1-2H3/b6-5+
InChIKeyJFQSYBURVXHVFU-AATRIKPKSA-N
MW170.17 g/mol
LogP-0.11
Rot. Bonds3

About ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate

ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate (PubChem CID 163674717) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate
PubChem CID163674717
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Nameethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate
SMILESCCOC(=O)/C(OC)=C(\N)C#N
InChIInChI=1S/C7H10N2O3/c1-3-12-7(10)6(11-2)5(9)4-8/h3,9H2,1-2H3/b6-5+
InChIKeyJFQSYBURVXHVFU-AATRIKPKSA-N
XLogP-0.11
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-amino-3-cyano-2-methoxyprop-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 (E)-3-amino-3-cyano-2-methoxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate (CID 163674717) is ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate is CCOC(=O)/C(OC)=C(\N)C#N.
What is the InChIKey of ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate?
The InChIKey is JFQSYBURVXHVFU-AATRIKPKSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-3-12-7(10)6(11-2)5(9)4-8/h3,9H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate?
ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate has a molecular weight of 170.17 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate is sourced from PubChem (CID 163674717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).