methyl (E)-2-ethyl-4-iminobut-2-enoate

C7H11NO2 — CID 130428002

IUPACmethyl (E)-2-ethyl-4-iminobut-2-enoate
SMILES[H]/N=C/C=C(\CC)C(=O)OC
InChIInChI=1S/C7H11NO2/c1-3-6(4-5-8)7(9)10-2/h4-5,8H,3H2,1-2H3/b6-4+,8-5+
InChIKeyMDFDIKGPEHTMSP-HLQBBKRNSA-N
MW141.17 g/mol
LogP1.15
Rot. Bonds3

About methyl (E)-2-ethyl-4-iminobut-2-enoate

methyl (E)-2-ethyl-4-iminobut-2-enoate (PubChem CID 130428002) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl (E)-2-ethyl-4-iminobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-ethyl-4-iminobut-2-enoate
PubChem CID130428002
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl (E)-2-ethyl-4-iminobut-2-enoate
SMILES[H]/N=C/C=C(\CC)C(=O)OC
InChIInChI=1S/C7H11NO2/c1-3-6(4-5-8)7(9)10-2/h4-5,8H,3H2,1-2H3/b6-4+,8-5+
InChIKeyMDFDIKGPEHTMSP-HLQBBKRNSA-N
XLogP1.15
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.15
H-Bond Donors ≤ 51
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 (E)-2-ethyl-4-iminobut-2-enoate?
The IUPAC name of methyl (E)-2-ethyl-4-iminobut-2-enoate (CID 130428002) is methyl (E)-2-ethyl-4-iminobut-2-enoate.
What is the SMILES notation for methyl (E)-2-ethyl-4-iminobut-2-enoate?
The canonical SMILES for methyl (E)-2-ethyl-4-iminobut-2-enoate is [H]/N=C/C=C(\CC)C(=O)OC.
What is the InChIKey of methyl (E)-2-ethyl-4-iminobut-2-enoate?
The InChIKey is MDFDIKGPEHTMSP-HLQBBKRNSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-6(4-5-8)7(9)10-2/h4-5,8H,3H2,1-2H3/b6-4+,8-5+.
What are the key properties of methyl (E)-2-ethyl-4-iminobut-2-enoate?
methyl (E)-2-ethyl-4-iminobut-2-enoate has a molecular weight of 141.17 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-ethyl-4-iminobut-2-enoate is sourced from PubChem (CID 130428002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).