ethyl 2-(methyliminomethyl)but-2-enoate

C8H13NO2 — CID 123831112

IUPACethyl 2-(methyliminomethyl)but-2-enoate
SMILESCC=C(/C=N/C)C(=O)OCC
InChIInChI=1S/C8H13NO2/c1-4-7(6-9-3)8(10)11-5-2/h4,6H,5H2,1-3H3/b7-4?,9-6+
InChIKeyQBVUJRGXKGKYDA-JYEVKPDLSA-N
MW155.20 g/mol
LogP1.20
Rot. Bonds3

About ethyl 2-(methyliminomethyl)but-2-enoate

ethyl 2-(methyliminomethyl)but-2-enoate (PubChem CID 123831112) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is ethyl 2-(methyliminomethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-(methyliminomethyl)but-2-enoate
PubChem CID123831112
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameethyl 2-(methyliminomethyl)but-2-enoate
SMILESCC=C(/C=N/C)C(=O)OCC
InChIInChI=1S/C8H13NO2/c1-4-7(6-9-3)8(10)11-5-2/h4,6H,5H2,1-3H3/b7-4?,9-6+
InChIKeyQBVUJRGXKGKYDA-JYEVKPDLSA-N
XLogP1.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methyliminomethyl)but-2-enoate?
The IUPAC name of ethyl 2-(methyliminomethyl)but-2-enoate (CID 123831112) is ethyl 2-(methyliminomethyl)but-2-enoate.
What is the SMILES notation for ethyl 2-(methyliminomethyl)but-2-enoate?
The canonical SMILES for ethyl 2-(methyliminomethyl)but-2-enoate is CC=C(/C=N/C)C(=O)OCC.
What is the InChIKey of ethyl 2-(methyliminomethyl)but-2-enoate?
The InChIKey is QBVUJRGXKGKYDA-JYEVKPDLSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-7(6-9-3)8(10)11-5-2/h4,6H,5H2,1-3H3/b7-4?,9-6+.
What are the key properties of ethyl 2-(methyliminomethyl)but-2-enoate?
ethyl 2-(methyliminomethyl)but-2-enoate has a molecular weight of 155.20 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methyliminomethyl)but-2-enoate is sourced from PubChem (CID 123831112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).