N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine

C8H11N — CID 91052031

IUPACN-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine
SMILESC=C/C=C/C(=C)/N=C/C
InChIInChI=1S/C8H11N/c1-4-6-7-8(3)9-5-2/h4-7H,1,3H2,2H3/b7-6+,9-5+
InChIKeyUBGGXXNDMGMFPH-CQCRHSALSA-N
MW121.18 g/mol
LogP2.33
Rot. Bonds3

About N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine

N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine (PubChem CID 91052031) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine
PubChem CID91052031
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC NameN-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine
SMILESC=C/C=C/C(=C)/N=C/C
InChIInChI=1S/C8H11N/c1-4-6-7-8(3)9-5-2/h4-7H,1,3H2,2H3/b7-6+,9-5+
InChIKeyUBGGXXNDMGMFPH-CQCRHSALSA-N
XLogP2.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.33
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-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine?
The IUPAC name of N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine (CID 91052031) is N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine.
What is the SMILES notation for N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine?
The canonical SMILES for N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine is C=C/C=C/C(=C)/N=C/C.
What is the InChIKey of N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine?
The InChIKey is UBGGXXNDMGMFPH-CQCRHSALSA-N. The full InChI is InChI=1S/C8H11N/c1-4-6-7-8(3)9-5-2/h4-7H,1,3H2,2H3/b7-6+,9-5+.
What are the key properties of N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine?
N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine has a molecular weight of 121.18 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-hexa-1,3,5-trien-2-yl]ethanimine is sourced from PubChem (CID 91052031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).