1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole

C9H12N2 — CID 142936856

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole
SMILESC=C/C=C(\C=C)N1C=NCC1
InChIInChI=1S/C9H12N2/c1-3-5-9(4-2)11-7-6-10-8-11/h3-5,8H,1-2,6-7H2/b9-5+
InChIKeyYHQWHOXNUWMEDJ-WEVVVXLNSA-N
MW148.21 g/mol
LogP1.59
Rot. Bonds3

About 1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole

1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole (PubChem CID 142936856) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole
PubChem CID142936856
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole
SMILESC=C/C=C(\C=C)N1C=NCC1
InChIInChI=1S/C9H12N2/c1-3-5-9(4-2)11-7-6-10-8-11/h3-5,8H,1-2,6-7H2/b9-5+
InChIKeyYHQWHOXNUWMEDJ-WEVVVXLNSA-N
XLogP1.59
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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8H-pyrido[1,2-c]pyrimidine
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1-[(E)-but-2-en-2-yl]-4,5-dihydroimidazole
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1-Phenyl-4,5-dihydroimidazol-2-amine;tungsten
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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole (CID 142936856) is 1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole is C=C/C=C(\C=C)N1C=NCC1.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole?
The InChIKey is YHQWHOXNUWMEDJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H12N2/c1-3-5-9(4-2)11-7-6-10-8-11/h3-5,8H,1-2,6-7H2/b9-5+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole?
1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole has a molecular weight of 148.21 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-dihydroimidazole is sourced from PubChem (CID 142936856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).