N-[(1E)-buta-1,3-dienyl]ethenimine

C6H7N — CID 159493620

IUPACN-[(1E)-buta-1,3-dienyl]ethenimine
SMILESC=C=N/C=C/C=C
InChIInChI=1S/C6H7N/c1-3-5-6-7-4-2/h3,5-6H,1-2H2/b6-5+
InChIKeyLYMRQSQNIPLAGH-AATRIKPKSA-N
MW93.13 g/mol
LogP1.54
Rot. Bonds2

About N-[(1E)-buta-1,3-dienyl]ethenimine

N-[(1E)-buta-1,3-dienyl]ethenimine (PubChem CID 159493620) has the molecular formula C6H7N and a molecular weight of 93.13 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]ethenimine.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]ethenimine
PubChem CID159493620
Molecular FormulaC6H7N
Molecular Weight93.13 g/mol
Exact Mass93.06
IUPAC NameN-[(1E)-buta-1,3-dienyl]ethenimine
SMILESC=C=N/C=C/C=C
InChIInChI=1S/C6H7N/c1-3-5-6-7-4-2/h3,5-6H,1-2H2/b6-5+
InChIKeyLYMRQSQNIPLAGH-AATRIKPKSA-N
XLogP1.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.13
LogP ≤ 51.54
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-[(1E)-buta-1,3-dienyl]ethenimine?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]ethenimine (CID 159493620) is N-[(1E)-buta-1,3-dienyl]ethenimine.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]ethenimine?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]ethenimine is C=C=N/C=C/C=C.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]ethenimine?
The InChIKey is LYMRQSQNIPLAGH-AATRIKPKSA-N. The full InChI is InChI=1S/C6H7N/c1-3-5-6-7-4-2/h3,5-6H,1-2H2/b6-5+.
What are the key properties of N-[(1E)-buta-1,3-dienyl]ethenimine?
N-[(1E)-buta-1,3-dienyl]ethenimine has a molecular weight of 93.13 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]ethenimine is sourced from PubChem (CID 159493620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).