ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate

C10H15NO2 — CID 145264126

IUPACethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate
SMILESC=C(C)/C(=C\C=N\C)C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-5-13-10(12)9(8(2)3)6-7-11-4/h6-7H,2,5H2,1,3-4H3/b9-6+,11-7+
InChIKeyRXFISAYSZGIQOL-QHAIXMIYSA-N
MW181.23 g/mol
LogP1.75
Rot. Bonds4

About ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate

ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate (PubChem CID 145264126) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate
PubChem CID145264126
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate
SMILESC=C(C)/C(=C\C=N\C)C(=O)OCC
InChIInChI=1S/C10H15NO2/c1-5-13-10(12)9(8(2)3)6-7-11-4/h6-7H,2,5H2,1,3-4H3/b9-6+,11-7+
InChIKeyRXFISAYSZGIQOL-QHAIXMIYSA-N
XLogP1.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.75
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)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate?
The IUPAC name of ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate (CID 145264126) is ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate is C=C(C)/C(=C\C=N\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate?
The InChIKey is RXFISAYSZGIQOL-QHAIXMIYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-5-13-10(12)9(8(2)3)6-7-11-4/h6-7H,2,5H2,1,3-4H3/b9-6+,11-7+.
What are the key properties of ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate?
ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate has a molecular weight of 181.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate is sourced from PubChem (CID 145264126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).