[(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate

C9H12Cl3NO2 — CID 46868693

IUPAC[(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/COCC=C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO2/c1-2-5-14-6-3-4-7-15-8(13)9(10,11)12/h2-4,13H,1,5-7H2/b4-3+,13-8-
InChIKeyHACJZTPHPIZYAM-ASIDLTKZSA-N
MW272.56 g/mol
LogP3.11
Rot. Bonds6

About [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate

[(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 46868693) has the molecular formula C9H12Cl3NO2 and a molecular weight of 272.56 g/mol. Its IUPAC name is [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID46868693
Molecular FormulaC9H12Cl3NO2
Molecular Weight272.56 g/mol
Exact Mass270.99
IUPAC Name[(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/COCC=C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO2/c1-2-5-14-6-3-4-7-15-8(13)9(10,11)12/h2-4,13H,1,5-7H2/b4-3+,13-8-
InChIKeyHACJZTPHPIZYAM-ASIDLTKZSA-N
XLogP3.11
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

Allyl 2,2,2-Trichloroacetimidate
CID 316905
trans-2-Butenyl trichloroacetimidate
CID 10878581
Ethanimidic acid, 2,2,2-trichloro-, 3-methyl-2-butenyl ester
CID 11401983
[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 10514333
[(Z)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 11345570
[(2E)-octa-2,7-dienyl] 2,2,2-trichloroethanimidate
CID 11737322
[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 13225934
(E)-4-(2,2,2-trichloroethanimidoyl)oxybut-2-en-1-ol
CID 13416080
4-(2,2,2-Trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate
CID 72725874
[(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 135042340
But-2-enyl 2,2,2-trichloroethanimidate
CID 53871141
[(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane
CID 67860813

Frequently Asked Questions

What is the IUPAC name of [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate (CID 46868693) is [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/COCC=C)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is HACJZTPHPIZYAM-ASIDLTKZSA-N. The full InChI is InChI=1S/C9H12Cl3NO2/c1-2-5-14-6-3-4-7-15-8(13)9(10,11)12/h2-4,13H,1,5-7H2/b4-3+,13-8-.
What are the key properties of [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 272.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 46868693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).