1-chloro-N-ethenylbut-3-en-2-imine

C6H8ClN — CID 145007747

IUPAC1-chloro-N-ethenylbut-3-en-2-imine
SMILESC=C/N=C(\C=C)CCl
InChIInChI=1S/C6H8ClN/c1-3-6(5-7)8-4-2/h3-4H,1-2,5H2/b8-6+
InChIKeyGFBPJCPNHPYNEH-SOFGYWHQSA-N
MW129.59 g/mol
LogP2.00
Rot. Bonds3

About 1-chloro-N-ethenylbut-3-en-2-imine

1-chloro-N-ethenylbut-3-en-2-imine (PubChem CID 145007747) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 1-chloro-N-ethenylbut-3-en-2-imine.

Molecular Properties

Compound Name1-chloro-N-ethenylbut-3-en-2-imine
PubChem CID145007747
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name1-chloro-N-ethenylbut-3-en-2-imine
SMILESC=C/N=C(\C=C)CCl
InChIInChI=1S/C6H8ClN/c1-3-6(5-7)8-4-2/h3-4H,1-2,5H2/b8-6+
InChIKeyGFBPJCPNHPYNEH-SOFGYWHQSA-N
XLogP2.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 52.00
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 1-chloro-N-ethenylbut-3-en-2-imine?
The IUPAC name of 1-chloro-N-ethenylbut-3-en-2-imine (CID 145007747) is 1-chloro-N-ethenylbut-3-en-2-imine.
What is the SMILES notation for 1-chloro-N-ethenylbut-3-en-2-imine?
The canonical SMILES for 1-chloro-N-ethenylbut-3-en-2-imine is C=C/N=C(\C=C)CCl.
What is the InChIKey of 1-chloro-N-ethenylbut-3-en-2-imine?
The InChIKey is GFBPJCPNHPYNEH-SOFGYWHQSA-N. The full InChI is InChI=1S/C6H8ClN/c1-3-6(5-7)8-4-2/h3-4H,1-2,5H2/b8-6+.
What are the key properties of 1-chloro-N-ethenylbut-3-en-2-imine?
1-chloro-N-ethenylbut-3-en-2-imine has a molecular weight of 129.59 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-ethenylbut-3-en-2-imine is sourced from PubChem (CID 145007747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).