(E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine

C7H9Cl2N — CID 173471646

IUPAC(E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine
SMILESC=C(Cl)N=C/C=C(\C)CCl
InChIInChI=1S/C7H9Cl2N/c1-6(5-8)3-4-10-7(2)9/h3-4H,2,5H2,1H3/b6-3+,10-4?
InChIKeyXWKBQROABNITKY-ZQNZQBAHSA-N
MW178.06 g/mol
LogP2.95
Rot. Bonds3

About (E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine

(E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine (PubChem CID 173471646) has the molecular formula C7H9Cl2N and a molecular weight of 178.06 g/mol. Its IUPAC name is (E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine
PubChem CID173471646
Molecular FormulaC7H9Cl2N
Molecular Weight178.06 g/mol
Exact Mass177.01
IUPAC Name(E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine
SMILESC=C(Cl)N=C/C=C(\C)CCl
InChIInChI=1S/C7H9Cl2N/c1-6(5-8)3-4-10-7(2)9/h3-4H,2,5H2,1H3/b6-3+,10-4?
InChIKeyXWKBQROABNITKY-ZQNZQBAHSA-N
XLogP2.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.06
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine?
The IUPAC name of (E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine (CID 173471646) is (E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine.
What is the SMILES notation for (E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine?
The canonical SMILES for (E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine is C=C(Cl)N=C/C=C(\C)CCl.
What is the InChIKey of (E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine?
The InChIKey is XWKBQROABNITKY-ZQNZQBAHSA-N. The full InChI is InChI=1S/C7H9Cl2N/c1-6(5-8)3-4-10-7(2)9/h3-4H,2,5H2,1H3/b6-3+,10-4?.
What are the key properties of (E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine?
(E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine has a molecular weight of 178.06 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine is sourced from PubChem (CID 173471646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).