pent-1-en-3-yl 2,2,2-trichloroethanimidate

C7H10Cl3NO — CID 10513670

IUPACpent-1-en-3-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC(C=C)CC)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO/c1-3-5(4-2)12-6(11)7(8,9)10/h3,5,11H,1,4H2,2H3/b11-6-
InChIKeyZDMMGCDPYDDMEY-WDZFZDKYSA-N
MW230.52 g/mol
LogP3.32
Rot. Bonds3

About pent-1-en-3-yl 2,2,2-trichloroethanimidate

pent-1-en-3-yl 2,2,2-trichloroethanimidate (PubChem CID 10513670) has the molecular formula C7H10Cl3NO and a molecular weight of 230.52 g/mol. Its IUPAC name is pent-1-en-3-yl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Namepent-1-en-3-yl 2,2,2-trichloroethanimidate
PubChem CID10513670
Molecular FormulaC7H10Cl3NO
Molecular Weight230.52 g/mol
Exact Mass228.98
IUPAC Namepent-1-en-3-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC(C=C)CC)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO/c1-3-5(4-2)12-6(11)7(8,9)10/h3,5,11H,1,4H2,2H3/b11-6-
InChIKeyZDMMGCDPYDDMEY-WDZFZDKYSA-N
XLogP3.32
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.52
LogP ≤ 53.32
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'}

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Related Compounds

[(Z)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 11345570
But-3-en-2-yl 2,2,2-trichloroethanimidate
CID 11790622
[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 13225934
[(E)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774
[(E)-hex-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 5841784
Hex-3-en-2-yl 2,2,2-trichloroethanimidate
CID 316901
4,4-Dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10491468
4-Methylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10681771
[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate
CID 11459645
[(3E)-hepta-3,6-dien-2-yl] 2,2,2-trichloroethanimidate
CID 13915816
Hex-1-en-3-yl 2,2,2-trichloroethanimidate
CID 15308862
Hex-2-en-1-yl 2,2,2-trichloroethanimidate
CID 71442653

Frequently Asked Questions

What is the IUPAC name of pent-1-en-3-yl 2,2,2-trichloroethanimidate?
The IUPAC name of pent-1-en-3-yl 2,2,2-trichloroethanimidate (CID 10513670) is pent-1-en-3-yl 2,2,2-trichloroethanimidate.
What is the SMILES notation for pent-1-en-3-yl 2,2,2-trichloroethanimidate?
The canonical SMILES for pent-1-en-3-yl 2,2,2-trichloroethanimidate is [H]/N=C(\OC(C=C)CC)C(Cl)(Cl)Cl.
What is the InChIKey of pent-1-en-3-yl 2,2,2-trichloroethanimidate?
The InChIKey is ZDMMGCDPYDDMEY-WDZFZDKYSA-N. The full InChI is InChI=1S/C7H10Cl3NO/c1-3-5(4-2)12-6(11)7(8,9)10/h3,5,11H,1,4H2,2H3/b11-6-.
What are the key properties of pent-1-en-3-yl 2,2,2-trichloroethanimidate?
pent-1-en-3-yl 2,2,2-trichloroethanimidate has a molecular weight of 230.52 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-en-3-yl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10513670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).