N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine

C6H8ClN — CID 91109033

IUPACN-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine
SMILESC=C/C=C(/Cl)N=CC
InChIInChI=1S/C6H8ClN/c1-3-5-6(7)8-4-2/h3-5H,1H2,2H3/b6-5-,8-4?
InChIKeyMVZJCGMGLWBUMQ-MMJPGNDPSA-N
MW129.59 g/mol
LogP2.34
Rot. Bonds2

About N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine

N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine (PubChem CID 91109033) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine
PubChem CID91109033
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC NameN-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine
SMILESC=C/C=C(/Cl)N=CC
InChIInChI=1S/C6H8ClN/c1-3-5-6(7)8-4-2/h3-5H,1H2,2H3/b6-5-,8-4?
InChIKeyMVZJCGMGLWBUMQ-MMJPGNDPSA-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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(1Z)-1-chloro-2-fluorobuta-1,3-dienyl]ethanimine
CID 144161363
N-[(1E)-1-fluorobuta-1,3-dienyl]ethanimine
CID 164085594
N-[(E)-prop-1-enyl]ethanimine
CID 13099165
N-prop-1-enylethanimine
CID 53993191
N-[(1Z)-buta-1,3-dienyl]ethanimine
CID 59085283
N-[(Z)-prop-1-enyl]ethanimine
CID 59954783
N-buta-1,3-dienylethanimine
CID 72511756
N-[(1Z)-buta-1,3-dienyl]ethanimidoyl chloride
CID 89056970
N-[(1Z)-buta-1,3-dienyl]propan-1-imine
CID 89231068
2-chloro-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 89595732
ethane;N-[(Z)-prop-1-enyl]ethanimine
CID 91357503
N-[(Z)-prop-1-enyl]ethanimidoyl chloride
CID 117665170

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine (CID 91109033) is N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine is C=C/C=C(/Cl)N=CC.
What is the InChIKey of N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine?
The InChIKey is MVZJCGMGLWBUMQ-MMJPGNDPSA-N. The full InChI is InChI=1S/C6H8ClN/c1-3-5-6(7)8-4-2/h3-5H,1H2,2H3/b6-5-,8-4?.
What are the key properties of N-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine?
N-[(1E)-1-chlorobuta-1,3-dienyl]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-[(1E)-1-chlorobuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 91109033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).