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

C9H13NO2 — CID 129191072

IUPACethyl (E)-2-ethenyl-4-methyliminobut-2-enoate
SMILESC=C/C(=C\C=N\C)C(=O)OCC
InChIInChI=1S/C9H13NO2/c1-4-8(6-7-10-3)9(11)12-5-2/h4,6-7H,1,5H2,2-3H3/b8-6+,10-7+
InChIKeyRQSZAWRSARDPQH-NBANWCDVSA-N
MW167.21 g/mol
LogP1.36
Rot. Bonds4

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

ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate (PubChem CID 129191072) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-ethenyl-4-methyliminobut-2-enoate
PubChem CID129191072
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl (E)-2-ethenyl-4-methyliminobut-2-enoate
SMILESC=C/C(=C\C=N\C)C(=O)OCC
InChIInChI=1S/C9H13NO2/c1-4-8(6-7-10-3)9(11)12-5-2/h4,6-7H,1,5H2,2-3H3/b8-6+,10-7+
InChIKeyRQSZAWRSARDPQH-NBANWCDVSA-N
XLogP1.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.36
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 ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate?
The IUPAC name of ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate (CID 129191072) is ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate.
What is the SMILES notation for ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate?
The canonical SMILES for ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate is C=C/C(=C\C=N\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate?
The InChIKey is RQSZAWRSARDPQH-NBANWCDVSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-8(6-7-10-3)9(11)12-5-2/h4,6-7H,1,5H2,2-3H3/b8-6+,10-7+.
What are the key properties of ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate?
ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate has a molecular weight of 167.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-ethenyl-4-methyliminobut-2-enoate is sourced from PubChem (CID 129191072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).