N-(3-chlorobuta-1,3-dien-2-yl)ethanimine

C6H8ClN — CID 123169856

IUPACN-(3-chlorobuta-1,3-dien-2-yl)ethanimine
SMILESC=C(Cl)C(=C)/N=C/C
InChIInChI=1S/C6H8ClN/c1-4-8-6(3)5(2)7/h4H,2-3H2,1H3/b8-4+
InChIKeyFDPHUWNGFBJMTA-XBXARRHUSA-N
MW129.59 g/mol
LogP2.34
Rot. Bonds2

About N-(3-chlorobuta-1,3-dien-2-yl)ethanimine

N-(3-chlorobuta-1,3-dien-2-yl)ethanimine (PubChem CID 123169856) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is N-(3-chlorobuta-1,3-dien-2-yl)ethanimine.

Molecular Properties

Compound NameN-(3-chlorobuta-1,3-dien-2-yl)ethanimine
PubChem CID123169856
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC NameN-(3-chlorobuta-1,3-dien-2-yl)ethanimine
SMILESC=C(Cl)C(=C)/N=C/C
InChIInChI=1S/C6H8ClN/c1-4-8-6(3)5(2)7/h4H,2-3H2,1H3/b8-4+
InChIKeyFDPHUWNGFBJMTA-XBXARRHUSA-N
XLogP2.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobuta-1,3-dien-2-yl)ethanimine?
The IUPAC name of N-(3-chlorobuta-1,3-dien-2-yl)ethanimine (CID 123169856) is N-(3-chlorobuta-1,3-dien-2-yl)ethanimine.
What is the SMILES notation for N-(3-chlorobuta-1,3-dien-2-yl)ethanimine?
The canonical SMILES for N-(3-chlorobuta-1,3-dien-2-yl)ethanimine is C=C(Cl)C(=C)/N=C/C.
What is the InChIKey of N-(3-chlorobuta-1,3-dien-2-yl)ethanimine?
The InChIKey is FDPHUWNGFBJMTA-XBXARRHUSA-N. The full InChI is InChI=1S/C6H8ClN/c1-4-8-6(3)5(2)7/h4H,2-3H2,1H3/b8-4+.
What are the key properties of N-(3-chlorobuta-1,3-dien-2-yl)ethanimine?
N-(3-chlorobuta-1,3-dien-2-yl)ethanimine has a molecular weight of 129.59 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobuta-1,3-dien-2-yl)ethanimine is sourced from PubChem (CID 123169856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).