hexa-3,5-dien-1-imine

C6H9N — CID 54163040

IUPAChexa-3,5-dien-1-imine
SMILES[H]/N=C/CC=CC=C
InChIInChI=1S/C6H9N/c1-2-3-4-5-6-7/h2-4,6-7H,1,5H2/b4-3?,7-6+
InChIKeyOPTCLMBHADYUQO-HWNSXMLTSA-N
MW95.14 g/mol
LogP1.77
Rot. Bonds3

About hexa-3,5-dien-1-imine

hexa-3,5-dien-1-imine (PubChem CID 54163040) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is hexa-3,5-dien-1-imine.

Molecular Properties

Compound Namehexa-3,5-dien-1-imine
PubChem CID54163040
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Namehexa-3,5-dien-1-imine
SMILES[H]/N=C/CC=CC=C
InChIInChI=1S/C6H9N/c1-2-3-4-5-6-7/h2-4,6-7H,1,5H2/b4-3?,7-6+
InChIKeyOPTCLMBHADYUQO-HWNSXMLTSA-N
XLogP1.77
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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'}

Analyze hexa-3,5-dien-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-pent-2-en-1-imine
CID 44820632
Azahexadiene
CID 53732655
4-Methylpenta-2,4-dienylideneazanium
CID 91576873
(2Z,4E,6R)-6-fluorohepta-2,4-dien-1-imine
CID 122401987
(E)-pent-2-en-1-imine
CID 17858252
Cyclohexa-2,4-dien-1-ylmethanimine
CID 19375494
(2E,4E)-3-methylhexa-2,4-dien-1-imine
CID 21721518
Pent-2-ene-1,5-diimine
CID 53718158
Cyclopenta-2,4-dien-1-ylmethanimine
CID 53930956
Octa-5,7-dien-1-imine
CID 54526282
2-Methylpent-3-en-1-imine
CID 56620219
Hept-3-en-1-imine
CID 57154508

Frequently Asked Questions

What is the IUPAC name of hexa-3,5-dien-1-imine?
The IUPAC name of hexa-3,5-dien-1-imine (CID 54163040) is hexa-3,5-dien-1-imine.
What is the SMILES notation for hexa-3,5-dien-1-imine?
The canonical SMILES for hexa-3,5-dien-1-imine is [H]/N=C/CC=CC=C.
What is the InChIKey of hexa-3,5-dien-1-imine?
The InChIKey is OPTCLMBHADYUQO-HWNSXMLTSA-N. The full InChI is InChI=1S/C6H9N/c1-2-3-4-5-6-7/h2-4,6-7H,1,5H2/b4-3?,7-6+.
What are the key properties of hexa-3,5-dien-1-imine?
hexa-3,5-dien-1-imine has a molecular weight of 95.14 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-3,5-dien-1-imine is sourced from PubChem (CID 54163040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).