N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine

C7H9Cl2N — CID 90832754

IUPACN-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine
SMILESC=C(Cl)C(C)=C(Cl)N=CC
InChIInChI=1S/C7H9Cl2N/c1-4-10-7(9)5(2)6(3)8/h4H,3H2,1-2H3
InChIKeyOGQWEXAQKJWOEK-UHFFFAOYSA-N
MW178.06 g/mol
LogP3.30
Rot. Bonds2

About N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine

N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine (PubChem CID 90832754) has the molecular formula C7H9Cl2N and a molecular weight of 178.06 g/mol. Its IUPAC name is N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine.

Molecular Properties

Compound NameN-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine
PubChem CID90832754
Molecular FormulaC7H9Cl2N
Molecular Weight178.06 g/mol
Exact Mass177.01
IUPAC NameN-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine
SMILESC=C(Cl)C(C)=C(Cl)N=CC
InChIInChI=1S/C7H9Cl2N/c1-4-10-7(9)5(2)6(3)8/h4H,3H2,1-2H3
InChIKeyOGQWEXAQKJWOEK-UHFFFAOYSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.06
LogP ≤ 53.30
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-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine?
The IUPAC name of N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine (CID 90832754) is N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine.
What is the SMILES notation for N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine?
The canonical SMILES for N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine is C=C(Cl)C(C)=C(Cl)N=CC.
What is the InChIKey of N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine?
The InChIKey is OGQWEXAQKJWOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N/c1-4-10-7(9)5(2)6(3)8/h4H,3H2,1-2H3.
What are the key properties of N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine?
N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine has a molecular weight of 178.06 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dichloro-2-methylbuta-1,3-dienyl)ethanimine is sourced from PubChem (CID 90832754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).