3-(chloromethyl)-N-ethenylbut-3-en-2-imine

C7H10ClN — CID 167496148

IUPAC3-(chloromethyl)-N-ethenylbut-3-en-2-imine
SMILESC=C/N=C(\C)C(=C)CCl
InChIInChI=1S/C7H10ClN/c1-4-9-7(3)6(2)5-8/h4H,1-2,5H2,3H3/b9-7+
InChIKeyMXLBRLPFIBYHNG-VQHVLOKHSA-N
MW143.62 g/mol
LogP2.39
Rot. Bonds3

About 3-(chloromethyl)-N-ethenylbut-3-en-2-imine

3-(chloromethyl)-N-ethenylbut-3-en-2-imine (PubChem CID 167496148) has the molecular formula C7H10ClN and a molecular weight of 143.62 g/mol. Its IUPAC name is 3-(chloromethyl)-N-ethenylbut-3-en-2-imine.

Molecular Properties

Compound Name3-(chloromethyl)-N-ethenylbut-3-en-2-imine
PubChem CID167496148
Molecular FormulaC7H10ClN
Molecular Weight143.62 g/mol
Exact Mass143.05
IUPAC Name3-(chloromethyl)-N-ethenylbut-3-en-2-imine
SMILESC=C/N=C(\C)C(=C)CCl
InChIInChI=1S/C7H10ClN/c1-4-9-7(3)6(2)5-8/h4H,1-2,5H2,3H3/b9-7+
InChIKeyMXLBRLPFIBYHNG-VQHVLOKHSA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.62
LogP ≤ 52.39
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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Related Compounds

N-ethenyl-2-methylidenebutanimidoyl chloride
CID 178177794

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-ethenylbut-3-en-2-imine?
The IUPAC name of 3-(chloromethyl)-N-ethenylbut-3-en-2-imine (CID 167496148) is 3-(chloromethyl)-N-ethenylbut-3-en-2-imine.
What is the SMILES notation for 3-(chloromethyl)-N-ethenylbut-3-en-2-imine?
The canonical SMILES for 3-(chloromethyl)-N-ethenylbut-3-en-2-imine is C=C/N=C(\C)C(=C)CCl.
What is the InChIKey of 3-(chloromethyl)-N-ethenylbut-3-en-2-imine?
The InChIKey is MXLBRLPFIBYHNG-VQHVLOKHSA-N. The full InChI is InChI=1S/C7H10ClN/c1-4-9-7(3)6(2)5-8/h4H,1-2,5H2,3H3/b9-7+.
What are the key properties of 3-(chloromethyl)-N-ethenylbut-3-en-2-imine?
3-(chloromethyl)-N-ethenylbut-3-en-2-imine has a molecular weight of 143.62 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-ethenylbut-3-en-2-imine is sourced from PubChem (CID 167496148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).