N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine

C6H7Cl2N — CID 123928836

IUPACN-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine
SMILESC=C(Cl)/C=C(/Cl)N=CC
InChIInChI=1S/C6H7Cl2N/c1-3-9-6(8)4-5(2)7/h3-4H,2H2,1H3/b6-4-,9-3?
InChIKeyOFIPRKCERVFQHN-UXSGUAMLSA-N
MW164.03 g/mol
LogP2.91
Rot. Bonds2

About N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine

N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine (PubChem CID 123928836) has the molecular formula C6H7Cl2N and a molecular weight of 164.03 g/mol. Its IUPAC name is N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine
PubChem CID123928836
Molecular FormulaC6H7Cl2N
Molecular Weight164.03 g/mol
Exact Mass163.00
IUPAC NameN-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine
SMILESC=C(Cl)/C=C(/Cl)N=CC
InChIInChI=1S/C6H7Cl2N/c1-3-9-6(8)4-5(2)7/h3-4H,2H2,1H3/b6-4-,9-3?
InChIKeyOFIPRKCERVFQHN-UXSGUAMLSA-N
XLogP2.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.03
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine (CID 123928836) is N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine is C=C(Cl)/C=C(/Cl)N=CC.
What is the InChIKey of N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine?
The InChIKey is OFIPRKCERVFQHN-UXSGUAMLSA-N. The full InChI is InChI=1S/C6H7Cl2N/c1-3-9-6(8)4-5(2)7/h3-4H,2H2,1H3/b6-4-,9-3?.
What are the key properties of N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine?
N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine has a molecular weight of 164.03 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 123928836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).