ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate

C13H15BrN2O2 — CID 153378732

IUPACethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate
SMILESCCOC(=O)C(=C/N)/C(C)=N/c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O2/c1-3-18-13(17)12(8-15)9(2)16-11-6-4-10(14)5-7-11/h4-8H,3,15H2,1-2H3/b12-8+,16-9+
InChIKeyFTSGDDWTUCMBOA-IGXSASHASA-N
MW311.18 g/mol
LogP2.95
Rot. Bonds4

About ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate

ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate (PubChem CID 153378732) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate
PubChem CID153378732
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Nameethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate
SMILESCCOC(=O)C(=C/N)/C(C)=N/c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O2/c1-3-18-13(17)12(8-15)9(2)16-11-6-4-10(14)5-7-11/h4-8H,3,15H2,1-2H3/b12-8+,16-9+
InChIKeyFTSGDDWTUCMBOA-IGXSASHASA-N
XLogP2.95
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate?
The IUPAC name of ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate (CID 153378732) is ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate.
What is the SMILES notation for ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate?
The canonical SMILES for ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate is CCOC(=O)C(=C/N)/C(C)=N/c1ccc(Br)cc1.
What is the InChIKey of ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate?
The InChIKey is FTSGDDWTUCMBOA-IGXSASHASA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-18-13(17)12(8-15)9(2)16-11-6-4-10(14)5-7-11/h4-8H,3,15H2,1-2H3/b12-8+,16-9+.
What are the key properties of ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate?
ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate has a molecular weight of 311.18 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate is sourced from PubChem (CID 153378732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).