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

C6H6Cl3N — CID 173485084

IUPACN-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride
SMILESC=C(Cl)/C=C(/Cl)N=C(C)Cl
InChIInChI=1S/C6H6Cl3N/c1-4(7)3-6(9)10-5(2)8/h3H,1H2,2H3/b6-3-,10-5?
InChIKeyPWUZKAQTIUYYQY-ROASOISPSA-N
MW198.48 g/mol
LogP3.48
Rot. Bonds2

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

N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride (PubChem CID 173485084) has the molecular formula C6H6Cl3N and a molecular weight of 198.48 g/mol. Its IUPAC name is N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride
PubChem CID173485084
Molecular FormulaC6H6Cl3N
Molecular Weight198.48 g/mol
Exact Mass196.96
IUPAC NameN-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride
SMILESC=C(Cl)/C=C(/Cl)N=C(C)Cl
InChIInChI=1S/C6H6Cl3N/c1-4(7)3-6(9)10-5(2)8/h3H,1H2,2H3/b6-3-,10-5?
InChIKeyPWUZKAQTIUYYQY-ROASOISPSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.48
LogP ≤ 53.48
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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Related Compounds

N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimine
CID 123928836
(1E)-N-[(E)-1-chloroprop-1-enyl]prop-2-enimidoyl chloride
CID 143520503
(Z,1E)-N-(1-chloroethenyl)but-2-enimidoyl chloride
CID 145463721
N-[(1E,3Z)-1-chloropenta-1,3-dienyl]ethanimidoyl chloride
CID 173480045
N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimidoyl chloride
CID 173927659
N-(1-chloropropa-1,2-dienyl)ethanimidoyl chloride
CID 173942684

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride?
The IUPAC name of N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride (CID 173485084) is N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride.
What is the SMILES notation for N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride?
The canonical SMILES for N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride is C=C(Cl)/C=C(/Cl)N=C(C)Cl.
What is the InChIKey of N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride?
The InChIKey is PWUZKAQTIUYYQY-ROASOISPSA-N. The full InChI is InChI=1S/C6H6Cl3N/c1-4(7)3-6(9)10-5(2)8/h3H,1H2,2H3/b6-3-,10-5?.
What are the key properties of N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride?
N-[(1E)-1,3-dichlorobuta-1,3-dienyl]ethanimidoyl chloride has a molecular weight of 198.48 g/mol, XLogP of 3.48, 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]ethanimidoyl chloride is sourced from PubChem (CID 173485084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).