1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene

C13H13I — CID 70308724

IUPAC1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene
SMILESICc1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C13H13I/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h2,4-9H,1,3,10H2
InChIKeyUIZUSYGUWKXKQR-UHFFFAOYSA-N
MW296.15 g/mol
LogP4.36
Rot. Bonds2

About 1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene

1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene (PubChem CID 70308724) has the molecular formula C13H13I and a molecular weight of 296.15 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene
PubChem CID70308724
Molecular FormulaC13H13I
Molecular Weight296.15 g/mol
Exact Mass296.01
IUPAC Name1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene
SMILESICc1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C13H13I/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h2,4-9H,1,3,10H2
InChIKeyUIZUSYGUWKXKQR-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene (CID 70308724) is 1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene is ICc1ccc(C2=CCCC=C2)cc1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene?
The InChIKey is UIZUSYGUWKXKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h2,4-9H,1,3,10H2.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene?
1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene has a molecular weight of 296.15 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene is sourced from PubChem (CID 70308724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).