(3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate

C9H12Cl3NO — CID 10658772

IUPAC(3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1C=C(C)CCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO/c1-6-3-2-4-7(5-6)14-8(13)9(10,11)12/h5,7,13H,2-4H2,1H3/b13-8+
InChIKeyXZGHZYDSZFJHQW-MDWZMJQESA-N
MW256.56 g/mol
LogP3.85
Rot. Bonds1

About (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate

(3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate (PubChem CID 10658772) has the molecular formula C9H12Cl3NO and a molecular weight of 256.56 g/mol. Its IUPAC name is (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name(3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
PubChem CID10658772
Molecular FormulaC9H12Cl3NO
Molecular Weight256.56 g/mol
Exact Mass255.00
IUPAC Name(3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1C=C(C)CCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO/c1-6-3-2-4-7(5-6)14-8(13)9(10,11)12/h5,7,13H,2-4H2,1H3/b13-8+
InChIKeyXZGHZYDSZFJHQW-MDWZMJQESA-N
XLogP3.85
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.56
LogP ≤ 53.85
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

Cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate
CID 13225936
(3,5,5-Trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 134892606
[(1S)-1-(2-methylcyclohexen-1-yl)ethyl] 2,2,2-trichloroethanimidate
CID 146163128
(R)-2,2,2-Trichloro-1-[2-chloro-cyclohex-2-enyloxy)-ethylideneamine
CID 10945728
(2-Chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 23194673
[(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate
CID 57036640
[(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 53260346
[(Z)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 53260516
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate
CID 71657916

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
The IUPAC name of (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate (CID 10658772) is (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate.
What is the SMILES notation for (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
The canonical SMILES for (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate is [H]/N=C(/OC1C=C(C)CCC1)C(Cl)(Cl)Cl.
What is the InChIKey of (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
The InChIKey is XZGHZYDSZFJHQW-MDWZMJQESA-N. The full InChI is InChI=1S/C9H12Cl3NO/c1-6-3-2-4-7(5-6)14-8(13)9(10,11)12/h5,7,13H,2-4H2,1H3/b13-8+.
What are the key properties of (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
(3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate has a molecular weight of 256.56 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10658772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).