(4Z)-octa-1,4,6-trien-3-imine

C8H11N — CID 123643929

IUPAC(4Z)-octa-1,4,6-trien-3-imine
SMILES[H]/N=C(C=C)/C=C\C=CC
InChIInChI=1S/C8H11N/c1-3-5-6-7-8(9)4-2/h3-7,9H,2H2,1H3/b5-3?,7-6-,9-8+
InChIKeyXZGCAGBKUSMFTO-JZNHXFEKSA-N
MW121.18 g/mol
LogP2.32
Rot. Bonds3

About (4Z)-octa-1,4,6-trien-3-imine

(4Z)-octa-1,4,6-trien-3-imine (PubChem CID 123643929) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is (4Z)-octa-1,4,6-trien-3-imine.

Molecular Properties

Compound Name(4Z)-octa-1,4,6-trien-3-imine
PubChem CID123643929
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name(4Z)-octa-1,4,6-trien-3-imine
SMILES[H]/N=C(C=C)/C=C\C=CC
InChIInChI=1S/C8H11N/c1-3-5-6-7-8(9)4-2/h3-7,9H,2H2,1H3/b5-3?,7-6-,9-8+
InChIKeyXZGCAGBKUSMFTO-JZNHXFEKSA-N
XLogP2.32
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.32
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 (4Z)-octa-1,4,6-trien-3-imine?
The IUPAC name of (4Z)-octa-1,4,6-trien-3-imine (CID 123643929) is (4Z)-octa-1,4,6-trien-3-imine.
What is the SMILES notation for (4Z)-octa-1,4,6-trien-3-imine?
The canonical SMILES for (4Z)-octa-1,4,6-trien-3-imine is [H]/N=C(C=C)/C=C\C=CC.
What is the InChIKey of (4Z)-octa-1,4,6-trien-3-imine?
The InChIKey is XZGCAGBKUSMFTO-JZNHXFEKSA-N. The full InChI is InChI=1S/C8H11N/c1-3-5-6-7-8(9)4-2/h3-7,9H,2H2,1H3/b5-3?,7-6-,9-8+.
What are the key properties of (4Z)-octa-1,4,6-trien-3-imine?
(4Z)-octa-1,4,6-trien-3-imine has a molecular weight of 121.18 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-octa-1,4,6-trien-3-imine is sourced from PubChem (CID 123643929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).