ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate

C8H10BrNO2 — CID 144706743

IUPACethyl (2E)-2-(1-bromoethenylimino)but-3-enoate
SMILESC=C/C(=N\C(=C)Br)C(=O)OCC
InChIInChI=1S/C8H10BrNO2/c1-4-7(10-6(3)9)8(11)12-5-2/h4H,1,3,5H2,2H3/b10-7+
InChIKeyZZUIMZCLWFRLNF-JXMROGBWSA-N
MW232.08 g/mol
LogP2.04
Rot. Bonds4

About ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate

ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate (PubChem CID 144706743) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-bromoethenylimino)but-3-enoate
PubChem CID144706743
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Nameethyl (2E)-2-(1-bromoethenylimino)but-3-enoate
SMILESC=C/C(=N\C(=C)Br)C(=O)OCC
InChIInChI=1S/C8H10BrNO2/c1-4-7(10-6(3)9)8(11)12-5-2/h4H,1,3,5H2,2H3/b10-7+
InChIKeyZZUIMZCLWFRLNF-JXMROGBWSA-N
XLogP2.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E)-2-hydroxyiminobut-3-enoate
CID 138059477
ethyl 3-bromo-2-iodoprop-2-enoate
CID 71382250
but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate
CID 118625551
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
ethyl 2-ethenylbut-2-enoate
CID 123198246
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
ethyl 2-methylprop-2-enoate
CID 130475774
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate
CID 146407574
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate?
The IUPAC name of ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate (CID 144706743) is ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate.
What is the SMILES notation for ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate?
The canonical SMILES for ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate is C=C/C(=N\C(=C)Br)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate?
The InChIKey is ZZUIMZCLWFRLNF-JXMROGBWSA-N. The full InChI is InChI=1S/C8H10BrNO2/c1-4-7(10-6(3)9)8(11)12-5-2/h4H,1,3,5H2,2H3/b10-7+.
What are the key properties of ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate?
ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate has a molecular weight of 232.08 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate is sourced from PubChem (CID 144706743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).