[(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate

C9H12Cl3NO2 — CID 44632222

IUPAC[(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/CCC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO2/c1-7(14)5-3-2-4-6-15-8(13)9(10,11)12/h2,4,13H,3,5-6H2,1H3/b4-2+,13-8-
InChIKeyOHTSXNCNVFTSLV-DYYSONJXSA-N
MW272.56 g/mol
LogP3.28
Rot. Bonds5

About [(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate

[(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 44632222) has the molecular formula C9H12Cl3NO2 and a molecular weight of 272.56 g/mol. Its IUPAC name is [(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID44632222
Molecular FormulaC9H12Cl3NO2
Molecular Weight272.56 g/mol
Exact Mass270.99
IUPAC Name[(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/CCC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO2/c1-7(14)5-3-2-4-6-15-8(13)9(10,11)12/h2,4,13H,3,5-6H2,1H3/b4-2+,13-8-
InChIKeyOHTSXNCNVFTSLV-DYYSONJXSA-N
XLogP3.28
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(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)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774
Ethyl 6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 85386423
ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 11066620
methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 11254756
[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate
CID 11459645
Octa-2,7-dien-1-yl 2,2,2-trichloroethanimidate
CID 71401833
Hex-2-en-1-yl 2,2,2-trichloroethanimidate
CID 71442653

Frequently Asked Questions

What is the IUPAC name of [(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate (CID 44632222) is [(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/CCC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is OHTSXNCNVFTSLV-DYYSONJXSA-N. The full InChI is InChI=1S/C9H12Cl3NO2/c1-7(14)5-3-2-4-6-15-8(13)9(10,11)12/h2,4,13H,3,5-6H2,1H3/b4-2+,13-8-.
What are the key properties of [(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 272.56 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 44632222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).