4-butyl-1-iodo-2-methylbenzene

C11H15I — CID 2801501

IUPAC4-butyl-1-iodo-2-methylbenzene
SMILESCCCCc1ccc(I)c(C)c1
InChIInChI=1S/C11H15I/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8H,3-5H2,1-2H3
InChIKeyFQXNRBVROUKCMV-UHFFFAOYSA-N
MW274.14 g/mol
LogP3.94
Rot. Bonds3

About 4-butyl-1-iodo-2-methylbenzene

4-butyl-1-iodo-2-methylbenzene (PubChem CID 2801501) has the molecular formula C11H15I and a molecular weight of 274.14 g/mol. Its IUPAC name is 4-butyl-1-iodo-2-methylbenzene.

Molecular Properties

Compound Name4-butyl-1-iodo-2-methylbenzene
PubChem CID2801501
Molecular FormulaC11H15I
Molecular Weight274.14 g/mol
Exact Mass274.02
IUPAC Name4-butyl-1-iodo-2-methylbenzene
SMILESCCCCc1ccc(I)c(C)c1
InChIInChI=1S/C11H15I/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8H,3-5H2,1-2H3
InChIKeyFQXNRBVROUKCMV-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-iodo-2-methylbenzene?
The IUPAC name of 4-butyl-1-iodo-2-methylbenzene (CID 2801501) is 4-butyl-1-iodo-2-methylbenzene.
What is the SMILES notation for 4-butyl-1-iodo-2-methylbenzene?
The canonical SMILES for 4-butyl-1-iodo-2-methylbenzene is CCCCc1ccc(I)c(C)c1.
What is the InChIKey of 4-butyl-1-iodo-2-methylbenzene?
The InChIKey is FQXNRBVROUKCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15I/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-butyl-1-iodo-2-methylbenzene?
4-butyl-1-iodo-2-methylbenzene has a molecular weight of 274.14 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-iodo-2-methylbenzene is sourced from PubChem (CID 2801501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).