hexa-2,4-dien-1-imine

C6H9N — CID 86115777

IUPAChexa-2,4-dien-1-imine
SMILES[H]/N=C/C=CC=CC
InChIInChI=1S/C6H9N/c1-2-3-4-5-6-7/h2-7H,1H3/b3-2?,5-4?,7-6+
InChIKeyONAIIVHJBDEYSJ-DFNCRMNCSA-N
MW95.14 g/mol
LogP1.77
Rot. Bonds2

About hexa-2,4-dien-1-imine

hexa-2,4-dien-1-imine (PubChem CID 86115777) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is hexa-2,4-dien-1-imine.

Molecular Properties

Compound Namehexa-2,4-dien-1-imine
PubChem CID86115777
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Namehexa-2,4-dien-1-imine
SMILES[H]/N=C/C=CC=CC
InChIInChI=1S/C6H9N/c1-2-3-4-5-6-7/h2-7H,1H3/b3-2?,5-4?,7-6+
InChIKeyONAIIVHJBDEYSJ-DFNCRMNCSA-N
XLogP1.77
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.77
H-Bond Donors ≤ 51
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 hexa-2,4-dien-1-imine?
The IUPAC name of hexa-2,4-dien-1-imine (CID 86115777) is hexa-2,4-dien-1-imine.
What is the SMILES notation for hexa-2,4-dien-1-imine?
The canonical SMILES for hexa-2,4-dien-1-imine is [H]/N=C/C=CC=CC.
What is the InChIKey of hexa-2,4-dien-1-imine?
The InChIKey is ONAIIVHJBDEYSJ-DFNCRMNCSA-N. The full InChI is InChI=1S/C6H9N/c1-2-3-4-5-6-7/h2-7H,1H3/b3-2?,5-4?,7-6+.
What are the key properties of hexa-2,4-dien-1-imine?
hexa-2,4-dien-1-imine has a molecular weight of 95.14 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dien-1-imine is sourced from PubChem (CID 86115777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).