(E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine

C6H9Cl2N — CID 142221402

IUPAC(E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine
SMILESC/N=C/C(Cl)=C(/C)CCl
InChIInChI=1S/C6H9Cl2N/c1-5(3-7)6(8)4-9-2/h4H,3H2,1-2H3/b6-5+,9-4+
InChIKeyXTDLMLDNPDAIPA-BZNITXMSSA-N
MW166.05 g/mol
LogP2.44
Rot. Bonds2

About (E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine

(E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine (PubChem CID 142221402) has the molecular formula C6H9Cl2N and a molecular weight of 166.05 g/mol. Its IUPAC name is (E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine
PubChem CID142221402
Molecular FormulaC6H9Cl2N
Molecular Weight166.05 g/mol
Exact Mass165.01
IUPAC Name(E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine
SMILESC/N=C/C(Cl)=C(/C)CCl
InChIInChI=1S/C6H9Cl2N/c1-5(3-7)6(8)4-9-2/h4H,3H2,1-2H3/b6-5+,9-4+
InChIKeyXTDLMLDNPDAIPA-BZNITXMSSA-N
XLogP2.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.05
LogP ≤ 52.44
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine?
The IUPAC name of (E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine (CID 142221402) is (E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine.
What is the SMILES notation for (E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine?
The canonical SMILES for (E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine is C/N=C/C(Cl)=C(/C)CCl.
What is the InChIKey of (E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine?
The InChIKey is XTDLMLDNPDAIPA-BZNITXMSSA-N. The full InChI is InChI=1S/C6H9Cl2N/c1-5(3-7)6(8)4-9-2/h4H,3H2,1-2H3/b6-5+,9-4+.
What are the key properties of (E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine?
(E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine has a molecular weight of 166.05 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,4-dichloro-N,3-dimethylbut-2-en-1-imine is sourced from PubChem (CID 142221402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).