ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate

C7H11BrN2O2 — CID 123225491

IUPACethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate
SMILES[H]/N=C(\Br)C(/C=N/C)C(=O)OCC
InChIInChI=1S/C7H11BrN2O2/c1-3-12-7(11)5(4-10-2)6(8)9/h4-5,9H,3H2,1-2H3/b9-6-,10-4+
InChIKeyWDOYVNHPFANPTN-WFNCLBMMSA-N
MW235.08 g/mol
LogP1.24
Rot. Bonds4

About ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate

ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate (PubChem CID 123225491) has the molecular formula C7H11BrN2O2 and a molecular weight of 235.08 g/mol. Its IUPAC name is ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate.

Molecular Properties

Compound Nameethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate
PubChem CID123225491
Molecular FormulaC7H11BrN2O2
Molecular Weight235.08 g/mol
Exact Mass234.00
IUPAC Nameethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate
SMILES[H]/N=C(\Br)C(/C=N/C)C(=O)OCC
InChIInChI=1S/C7H11BrN2O2/c1-3-12-7(11)5(4-10-2)6(8)9/h4-5,9H,3H2,1-2H3/b9-6-,10-4+
InChIKeyWDOYVNHPFANPTN-WFNCLBMMSA-N
XLogP1.24
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate 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 3-carbamoylimino-2-methylpropanoate
CID 57316403
Ethyl 3-imino-2-methanimidoylpropanoate
CID 123918068

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate?
The IUPAC name of ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate (CID 123225491) is ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate.
What is the SMILES notation for ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate?
The canonical SMILES for ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate is [H]/N=C(\Br)C(/C=N/C)C(=O)OCC.
What is the InChIKey of ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate?
The InChIKey is WDOYVNHPFANPTN-WFNCLBMMSA-N. The full InChI is InChI=1S/C7H11BrN2O2/c1-3-12-7(11)5(4-10-2)6(8)9/h4-5,9H,3H2,1-2H3/b9-6-,10-4+.
What are the key properties of ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate?
ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate has a molecular weight of 235.08 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate is sourced from PubChem (CID 123225491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).