N-methylhexa-1,4,5-trien-3-imine

C7H9N — CID 91450310

IUPACN-methylhexa-1,4,5-trien-3-imine
SMILESC=C=C/C(C=C)=N/C
InChIInChI=1S/C7H9N/c1-4-6-7(5-2)8-3/h5-6H,1-2H2,3H3/b8-7+
InChIKeyZBNYITHYNJOKOP-BQYQJAHWSA-N
MW107.16 g/mol
LogP1.58
Rot. Bonds2

About N-methylhexa-1,4,5-trien-3-imine

N-methylhexa-1,4,5-trien-3-imine (PubChem CID 91450310) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is N-methylhexa-1,4,5-trien-3-imine.

Molecular Properties

Compound NameN-methylhexa-1,4,5-trien-3-imine
PubChem CID91450310
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC NameN-methylhexa-1,4,5-trien-3-imine
SMILESC=C=C/C(C=C)=N/C
InChIInChI=1S/C7H9N/c1-4-6-7(5-2)8-3/h5-6H,1-2H2,3H3/b8-7+
InChIKeyZBNYITHYNJOKOP-BQYQJAHWSA-N
XLogP1.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Vinyl-2h-azirine
CID 70348808
N-methylpent-4-en-2-imine
CID 91448417
N-methyl-methyl-3-pentenylidenimine
CID 123242629
3-fluoro-N-methylbut-3-en-2-imine
CID 123187857
ethane;1,1,1-trifluoro-N-methylbut-3-en-2-imine
CID 145136429
Methanamine, N-(1-methyl-2-propenylidene)-
CID 12307809
N-propan-2-ylbut-3-en-2-imine
CID 13256246
N-methylpent-3-en-2-imine
CID 15325554
N-methylpent-1-en-3-imine
CID 21718389
(Z)-N-methylpent-3-en-2-imine
CID 59451924
(E)-N-methylpent-3-en-2-imine
CID 59927792
(Z)-N-methylhex-3-en-2-imine
CID 88993764

Frequently Asked Questions

What is the IUPAC name of N-methylhexa-1,4,5-trien-3-imine?
The IUPAC name of N-methylhexa-1,4,5-trien-3-imine (CID 91450310) is N-methylhexa-1,4,5-trien-3-imine.
What is the SMILES notation for N-methylhexa-1,4,5-trien-3-imine?
The canonical SMILES for N-methylhexa-1,4,5-trien-3-imine is C=C=C/C(C=C)=N/C.
What is the InChIKey of N-methylhexa-1,4,5-trien-3-imine?
The InChIKey is ZBNYITHYNJOKOP-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H9N/c1-4-6-7(5-2)8-3/h5-6H,1-2H2,3H3/b8-7+.
What are the key properties of N-methylhexa-1,4,5-trien-3-imine?
N-methylhexa-1,4,5-trien-3-imine has a molecular weight of 107.16 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylhexa-1,4,5-trien-3-imine is sourced from PubChem (CID 91450310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).