methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate

C9H13NO2 — CID 163618589

IUPACmethyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate
SMILESC=C(C)/N=C/C(=C\C)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-5-8(9(11)12-4)6-10-7(2)3/h5-6H,2H2,1,3-4H3/b8-5+,10-6+
InChIKeyHMDKEFDHEIRSJQ-YLDLMLGBSA-N
MW167.21 g/mol
LogP1.71
Rot. Bonds3

About methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate

methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate (PubChem CID 163618589) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate
PubChem CID163618589
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate
SMILESC=C(C)/N=C/C(=C\C)C(=O)OC
InChIInChI=1S/C9H13NO2/c1-5-8(9(11)12-4)6-10-7(2)3/h5-6H,2H2,1,3-4H3/b8-5+,10-6+
InChIKeyHMDKEFDHEIRSJQ-YLDLMLGBSA-N
XLogP1.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.71
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 (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate?
The IUPAC name of methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate (CID 163618589) is methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate.
What is the SMILES notation for methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate?
The canonical SMILES for methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate is C=C(C)/N=C/C(=C\C)C(=O)OC.
What is the InChIKey of methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate?
The InChIKey is HMDKEFDHEIRSJQ-YLDLMLGBSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-8(9(11)12-4)6-10-7(2)3/h5-6H,2H2,1,3-4H3/b8-5+,10-6+.
What are the key properties of methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate?
methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate has a molecular weight of 167.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(prop-1-en-2-yliminomethyl)but-2-enoate is sourced from PubChem (CID 163618589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).