N-(3-chlorobut-3-en-2-yl)ethanimine

C6H10ClN — CID 123834223

IUPACN-(3-chlorobut-3-en-2-yl)ethanimine
SMILESC=C(Cl)C(C)/N=C/C
InChIInChI=1S/C6H10ClN/c1-4-8-6(3)5(2)7/h4,6H,2H2,1,3H3/b8-4+
InChIKeyOEBLBQPPAKCPFM-XBXARRHUSA-N
MW131.61 g/mol
LogP2.22
Rot. Bonds2

About N-(3-chlorobut-3-en-2-yl)ethanimine

N-(3-chlorobut-3-en-2-yl)ethanimine (PubChem CID 123834223) has the molecular formula C6H10ClN and a molecular weight of 131.61 g/mol. Its IUPAC name is N-(3-chlorobut-3-en-2-yl)ethanimine.

Molecular Properties

Compound NameN-(3-chlorobut-3-en-2-yl)ethanimine
PubChem CID123834223
Molecular FormulaC6H10ClN
Molecular Weight131.61 g/mol
Exact Mass131.05
IUPAC NameN-(3-chlorobut-3-en-2-yl)ethanimine
SMILESC=C(Cl)C(C)/N=C/C
InChIInChI=1S/C6H10ClN/c1-4-8-6(3)5(2)7/h4,6H,2H2,1,3H3/b8-4+
InChIKeyOEBLBQPPAKCPFM-XBXARRHUSA-N
XLogP2.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.61
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobut-3-en-2-yl)ethanimine?
The IUPAC name of N-(3-chlorobut-3-en-2-yl)ethanimine (CID 123834223) is N-(3-chlorobut-3-en-2-yl)ethanimine.
What is the SMILES notation for N-(3-chlorobut-3-en-2-yl)ethanimine?
The canonical SMILES for N-(3-chlorobut-3-en-2-yl)ethanimine is C=C(Cl)C(C)/N=C/C.
What is the InChIKey of N-(3-chlorobut-3-en-2-yl)ethanimine?
The InChIKey is OEBLBQPPAKCPFM-XBXARRHUSA-N. The full InChI is InChI=1S/C6H10ClN/c1-4-8-6(3)5(2)7/h4,6H,2H2,1,3H3/b8-4+.
What are the key properties of N-(3-chlorobut-3-en-2-yl)ethanimine?
N-(3-chlorobut-3-en-2-yl)ethanimine has a molecular weight of 131.61 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobut-3-en-2-yl)ethanimine is sourced from PubChem (CID 123834223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).