N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine

C8H11NO — CID 123500238

IUPACN-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine
SMILESC=CC(=CC(=C)N=C)OC
InChIInChI=1S/C8H11NO/c1-5-8(10-4)6-7(2)9-3/h5-6H,1-3H2,4H3
InChIKeyNWUGYVLLFMFXHH-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.92
Rot. Bonds4

About N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine

N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine (PubChem CID 123500238) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine.

Molecular Properties

Compound NameN-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine
PubChem CID123500238
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC NameN-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine
SMILESC=CC(=CC(=C)N=C)OC
InChIInChI=1S/C8H11NO/c1-5-8(10-4)6-7(2)9-3/h5-6H,1-3H2,4H3
InChIKeyNWUGYVLLFMFXHH-UHFFFAOYSA-N
XLogP1.92
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine?
The IUPAC name of N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine (CID 123500238) is N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine.
What is the SMILES notation for N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine?
The canonical SMILES for N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine is C=CC(=CC(=C)N=C)OC.
What is the InChIKey of N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine?
The InChIKey is NWUGYVLLFMFXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-5-8(10-4)6-7(2)9-3/h5-6H,1-3H2,4H3.
What are the key properties of N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine?
N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine has a molecular weight of 137.18 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyhexa-1,3,5-trien-2-yl)methanimine is sourced from PubChem (CID 123500238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).