1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene

C17H15I — CID 174799913

IUPAC1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene
SMILESIc1cccc(C2CC=C2Cc2ccccc2)c1
InChIInChI=1S/C17H15I/c18-16-8-4-7-14(12-16)17-10-9-15(17)11-13-5-2-1-3-6-13/h1-9,12,17H,10-11H2
InChIKeyDIFFZMMAYLODOM-UHFFFAOYSA-N
MW346.21 g/mol
LogP4.95
Rot. Bonds3

About 1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene

1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene (PubChem CID 174799913) has the molecular formula C17H15I and a molecular weight of 346.21 g/mol. Its IUPAC name is 1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene.

Molecular Properties

Compound Name1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene
PubChem CID174799913
Molecular FormulaC17H15I
Molecular Weight346.21 g/mol
Exact Mass346.02
IUPAC Name1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene
SMILESIc1cccc(C2CC=C2Cc2ccccc2)c1
InChIInChI=1S/C17H15I/c18-16-8-4-7-14(12-16)17-10-9-15(17)11-13-5-2-1-3-6-13/h1-9,12,17H,10-11H2
InChIKeyDIFFZMMAYLODOM-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene?
The IUPAC name of 1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene (CID 174799913) is 1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene.
What is the SMILES notation for 1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene?
The canonical SMILES for 1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene is Ic1cccc(C2CC=C2Cc2ccccc2)c1.
What is the InChIKey of 1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene?
The InChIKey is DIFFZMMAYLODOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15I/c18-16-8-4-7-14(12-16)17-10-9-15(17)11-13-5-2-1-3-6-13/h1-9,12,17H,10-11H2.
What are the key properties of 1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene?
1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene has a molecular weight of 346.21 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene is sourced from PubChem (CID 174799913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).