ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate

C8H11ClN2O2 — CID 166481132

IUPACethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate
SMILESC=N/C(=N\C(Cl)=C/C)C(=O)OCC
InChIInChI=1S/C8H11ClN2O2/c1-4-6(9)11-7(10-3)8(12)13-5-2/h4H,3,5H2,1-2H3/b6-4-,11-7-
InChIKeyJCSMMKKNPZVGIY-JCVXZYQNSA-N
MW202.64 g/mol
LogP1.75
Rot. Bonds2

About ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate

ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate (PubChem CID 166481132) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate
PubChem CID166481132
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Nameethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate
SMILESC=N/C(=N\C(Cl)=C/C)C(=O)OCC
InChIInChI=1S/C8H11ClN2O2/c1-4-6(9)11-7(10-3)8(12)13-5-2/h4H,3,5H2,1-2H3/b6-4-,11-7-
InChIKeyJCSMMKKNPZVGIY-JCVXZYQNSA-N
XLogP1.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate?
The IUPAC name of ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate (CID 166481132) is ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate.
What is the SMILES notation for ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate?
The canonical SMILES for ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate is C=N/C(=N\C(Cl)=C/C)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate?
The InChIKey is JCSMMKKNPZVGIY-JCVXZYQNSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-4-6(9)11-7(10-3)8(12)13-5-2/h4H,3,5H2,1-2H3/b6-4-,11-7-.
What are the key properties of ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate?
ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate has a molecular weight of 202.64 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate is sourced from PubChem (CID 166481132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).