[(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate

C8H12ClNO — CID 145266127

IUPAC[(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate
SMILES[H]/N=C(\CCl)OC/C(C=C)=C/C
InChIInChI=1S/C8H12ClNO/c1-3-7(4-2)6-11-8(10)5-9/h3-4,10H,1,5-6H2,2H3/b7-4+,10-8+
InChIKeySFVIHPAZBUMYSU-DAAQNPAKSA-N
MW173.64 g/mol
LogP2.35
Rot. Bonds4

About [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate

[(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate (PubChem CID 145266127) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate.

Molecular Properties

Compound Name[(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate
PubChem CID145266127
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name[(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate
SMILES[H]/N=C(\CCl)OC/C(C=C)=C/C
InChIInChI=1S/C8H12ClNO/c1-3-7(4-2)6-11-8(10)5-9/h3-4,10H,1,5-6H2,2H3/b7-4+,10-8+
InChIKeySFVIHPAZBUMYSU-DAAQNPAKSA-N
XLogP2.35
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate 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

ethene;[(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate
CID 145266126
[(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 155736478

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate?
The IUPAC name of [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate (CID 145266127) is [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate.
What is the SMILES notation for [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate?
The canonical SMILES for [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate is [H]/N=C(\CCl)OC/C(C=C)=C/C.
What is the InChIKey of [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate?
The InChIKey is SFVIHPAZBUMYSU-DAAQNPAKSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-3-7(4-2)6-11-8(10)5-9/h3-4,10H,1,5-6H2,2H3/b7-4+,10-8+.
What are the key properties of [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate?
[(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate has a molecular weight of 173.64 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate is sourced from PubChem (CID 145266127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).