1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one

C15H15IN2O — CID 90084750

IUPAC1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ncn(Cc2ccccc2)c1I
InChIInChI=1S/C15H15IN2O/c1-2-3-9-13(19)14-15(16)18(11-17-14)10-12-7-5-4-6-8-12/h2,4-8,11H,1,3,9-10H2
InChIKeyVJYSTLYTABTBSB-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.68
Rot. Bonds6

About 1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one

1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one (PubChem CID 90084750) has the molecular formula C15H15IN2O and a molecular weight of 366.20 g/mol. Its IUPAC name is 1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one
PubChem CID90084750
Molecular FormulaC15H15IN2O
Molecular Weight366.20 g/mol
Exact Mass366.02
IUPAC Name1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ncn(Cc2ccccc2)c1I
InChIInChI=1S/C15H15IN2O/c1-2-3-9-13(19)14-15(16)18(11-17-14)10-12-7-5-4-6-8-12/h2,4-8,11H,1,3,9-10H2
InChIKeyVJYSTLYTABTBSB-UHFFFAOYSA-N
XLogP3.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one?
The IUPAC name of 1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one (CID 90084750) is 1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one?
The canonical SMILES for 1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one is C=CCCC(=O)c1ncn(Cc2ccccc2)c1I.
What is the InChIKey of 1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one?
The InChIKey is VJYSTLYTABTBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O/c1-2-3-9-13(19)14-15(16)18(11-17-14)10-12-7-5-4-6-8-12/h2,4-8,11H,1,3,9-10H2.
What are the key properties of 1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one?
1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one has a molecular weight of 366.20 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-iodoimidazol-4-yl)pent-4-en-1-one is sourced from PubChem (CID 90084750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).