[(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate

C9H10Cl3NO — CID 155736478

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C(C=C)=C/C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3NO/c1-3-5-7(4-2)6-14-8(13)9(10,11)12/h3-5,13H,1-2,6H2/b7-5+,13-8-
InChIKeyRHCBXEHOGYLAHE-DUHYVXLSSA-N
MW254.54 g/mol
LogP3.65
Rot. Bonds4

About [(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate

[(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate (PubChem CID 155736478) has the molecular formula C9H10Cl3NO and a molecular weight of 254.54 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate
PubChem CID155736478
Molecular FormulaC9H10Cl3NO
Molecular Weight254.54 g/mol
Exact Mass252.98
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C(C=C)=C/C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3NO/c1-3-5-7(4-2)6-14-8(13)9(10,11)12/h3-5,13H,1-2,6H2/b7-5+,13-8-
InChIKeyRHCBXEHOGYLAHE-DUHYVXLSSA-N
XLogP3.65
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.54
LogP ≤ 53.65
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'}

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Related Compounds

[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 10514333
[(2E,4E)-4-methylhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 21469204
4-Methylhexa-2,4-dienyl 2,2,2-trichloroethanimidate
CID 53677974
(3-Sulfanylidenecyclohexa-1,5-dien-1-yl)methyl 2,2,2-trichloroethanimidate
CID 88412921
ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate
CID 142032927
[(3E)-3-ethenylhexa-3,5-dien-2-yl] 2,2,2-trichloroethanimidate
CID 142032928
ethene;[(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate
CID 145266126
[(2E)-hexa-2,5-dienyl] 2,2,2-trichloroethanimidate
CID 125476438
[(E)-2-ethenylbut-2-enyl] 2-chloroethanimidate
CID 145266127

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate (CID 155736478) is [(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C(C=C)=C/C=C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate?
The InChIKey is RHCBXEHOGYLAHE-DUHYVXLSSA-N. The full InChI is InChI=1S/C9H10Cl3NO/c1-3-5-7(4-2)6-14-8(13)9(10,11)12/h3-5,13H,1-2,6H2/b7-5+,13-8-.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate?
[(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate has a molecular weight of 254.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 155736478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).