methyl 2-(methyliminomethyl)but-2-enoate

C7H11NO2 — CID 123690445

IUPACmethyl 2-(methyliminomethyl)but-2-enoate
SMILESCC=C(/C=N/C)C(=O)OC
InChIInChI=1S/C7H11NO2/c1-4-6(5-8-2)7(9)10-3/h4-5H,1-3H3/b6-4?,8-5+
InChIKeyOJJGEUZBJLTXKO-ZDAFHCPXSA-N
MW141.17 g/mol
LogP0.81
Rot. Bonds2

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

methyl 2-(methyliminomethyl)but-2-enoate (PubChem CID 123690445) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl 2-(methyliminomethyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-(methyliminomethyl)but-2-enoate
PubChem CID123690445
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl 2-(methyliminomethyl)but-2-enoate
SMILESCC=C(/C=N/C)C(=O)OC
InChIInChI=1S/C7H11NO2/c1-4-6(5-8-2)7(9)10-3/h4-5H,1-3H3/b6-4?,8-5+
InChIKeyOJJGEUZBJLTXKO-ZDAFHCPXSA-N
XLogP0.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.81
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 methyl 2-(methyliminomethyl)but-2-enoate?
The IUPAC name of methyl 2-(methyliminomethyl)but-2-enoate (CID 123690445) is methyl 2-(methyliminomethyl)but-2-enoate.
What is the SMILES notation for methyl 2-(methyliminomethyl)but-2-enoate?
The canonical SMILES for methyl 2-(methyliminomethyl)but-2-enoate is CC=C(/C=N/C)C(=O)OC.
What is the InChIKey of methyl 2-(methyliminomethyl)but-2-enoate?
The InChIKey is OJJGEUZBJLTXKO-ZDAFHCPXSA-N. The full InChI is InChI=1S/C7H11NO2/c1-4-6(5-8-2)7(9)10-3/h4-5H,1-3H3/b6-4?,8-5+.
What are the key properties of methyl 2-(methyliminomethyl)but-2-enoate?
methyl 2-(methyliminomethyl)but-2-enoate has a molecular weight of 141.17 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methyliminomethyl)but-2-enoate is sourced from PubChem (CID 123690445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).