methyl (E)-2-ethenyl-4-methyliminobut-2-enoate

C8H11NO2 — CID 134266976

IUPACmethyl (E)-2-ethenyl-4-methyliminobut-2-enoate
SMILESC=C/C(=C\C=N\C)C(=O)OC
InChIInChI=1S/C8H11NO2/c1-4-7(5-6-9-2)8(10)11-3/h4-6H,1H2,2-3H3/b7-5+,9-6+
InChIKeyNCRXBHHDVGZKFH-PDTNFJSOSA-N
MW153.18 g/mol
LogP0.97
Rot. Bonds3

About methyl (E)-2-ethenyl-4-methyliminobut-2-enoate

methyl (E)-2-ethenyl-4-methyliminobut-2-enoate (PubChem CID 134266976) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl (E)-2-ethenyl-4-methyliminobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-ethenyl-4-methyliminobut-2-enoate
PubChem CID134266976
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl (E)-2-ethenyl-4-methyliminobut-2-enoate
SMILESC=C/C(=C\C=N\C)C(=O)OC
InChIInChI=1S/C8H11NO2/c1-4-7(5-6-9-2)8(10)11-3/h4-6H,1H2,2-3H3/b7-5+,9-6+
InChIKeyNCRXBHHDVGZKFH-PDTNFJSOSA-N
XLogP0.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.97
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-ethenyl-4-methyliminobut-2-enoate?
The IUPAC name of methyl (E)-2-ethenyl-4-methyliminobut-2-enoate (CID 134266976) is methyl (E)-2-ethenyl-4-methyliminobut-2-enoate.
What is the SMILES notation for methyl (E)-2-ethenyl-4-methyliminobut-2-enoate?
The canonical SMILES for methyl (E)-2-ethenyl-4-methyliminobut-2-enoate is C=C/C(=C\C=N\C)C(=O)OC.
What is the InChIKey of methyl (E)-2-ethenyl-4-methyliminobut-2-enoate?
The InChIKey is NCRXBHHDVGZKFH-PDTNFJSOSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-7(5-6-9-2)8(10)11-3/h4-6H,1H2,2-3H3/b7-5+,9-6+.
What are the key properties of methyl (E)-2-ethenyl-4-methyliminobut-2-enoate?
methyl (E)-2-ethenyl-4-methyliminobut-2-enoate has a molecular weight of 153.18 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-ethenyl-4-methyliminobut-2-enoate is sourced from PubChem (CID 134266976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).