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

C9H14Cl3NO — CID 102380856

IUPAChept-1-en-3-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC(C=C)CCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-3-5-6-7(4-2)14-8(13)9(10,11)12/h4,7,13H,2-3,5-6H2,1H3/b13-8-
InChIKeyKRTOTASMSLGEAV-JYRVWZFOSA-N
MW258.58 g/mol
LogP4.10
Rot. Bonds5

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

hept-1-en-3-yl 2,2,2-trichloroethanimidate (PubChem CID 102380856) has the molecular formula C9H14Cl3NO and a molecular weight of 258.58 g/mol. Its IUPAC name is hept-1-en-3-yl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Namehept-1-en-3-yl 2,2,2-trichloroethanimidate
PubChem CID102380856
Molecular FormulaC9H14Cl3NO
Molecular Weight258.58 g/mol
Exact Mass257.01
IUPAC Namehept-1-en-3-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC(C=C)CCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-3-5-6-7(4-2)14-8(13)9(10,11)12/h4,7,13H,2-3,5-6H2,1H3/b13-8-
InChIKeyKRTOTASMSLGEAV-JYRVWZFOSA-N
XLogP4.10
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.58
LogP ≤ 54.10
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 hept-1-en-3-yl 2,2,2-trichloroethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hept-1-en-3-yl 2,2,2-trichloroethanimidate?
The IUPAC name of hept-1-en-3-yl 2,2,2-trichloroethanimidate (CID 102380856) is hept-1-en-3-yl 2,2,2-trichloroethanimidate.
What is the SMILES notation for hept-1-en-3-yl 2,2,2-trichloroethanimidate?
The canonical SMILES for hept-1-en-3-yl 2,2,2-trichloroethanimidate is [H]/N=C(\OC(C=C)CCCC)C(Cl)(Cl)Cl.
What is the InChIKey of hept-1-en-3-yl 2,2,2-trichloroethanimidate?
The InChIKey is KRTOTASMSLGEAV-JYRVWZFOSA-N. The full InChI is InChI=1S/C9H14Cl3NO/c1-3-5-6-7(4-2)14-8(13)9(10,11)12/h4,7,13H,2-3,5-6H2,1H3/b13-8-.
What are the key properties of hept-1-en-3-yl 2,2,2-trichloroethanimidate?
hept-1-en-3-yl 2,2,2-trichloroethanimidate has a molecular weight of 258.58 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-3-yl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102380856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).