2-iodobutylbenzene

C10H13I — CID 11196235

IUPAC2-iodobutylbenzene
SMILESCCC(I)Cc1ccccc1
InChIInChI=1S/C10H13I/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyINNGNQFJHJJZOB-UHFFFAOYSA-N
MW260.12 g/mol
LogP3.44
Rot. Bonds3

About 2-iodobutylbenzene

2-iodobutylbenzene (PubChem CID 11196235) has the molecular formula C10H13I and a molecular weight of 260.12 g/mol. Its IUPAC name is 2-iodobutylbenzene.

Molecular Properties

Compound Name2-iodobutylbenzene
PubChem CID11196235
Molecular FormulaC10H13I
Molecular Weight260.12 g/mol
Exact Mass260.01
IUPAC Name2-iodobutylbenzene
SMILESCCC(I)Cc1ccccc1
InChIInChI=1S/C10H13I/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyINNGNQFJHJJZOB-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.44
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'}

Analyze 2-iodobutylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-iodo-3-(2-iodo-3-phenylpropoxy)propyl]benzene
CID 68563937
2-ethylbutylbenzene;methane
CID 158777195
tribenzyl(ethyl)phosphanium
CID 23415376
[(2R)-2-fluoro-2-iodoethyl]benzene
CID 124672761
[(2S)-2-ethyl-3-methylbutyl]benzene
CID 59911229
1,3-diphenylpropan-2-ylazanium chloride
CID 67842912
fluoro-iodo-(1-phenylbutan-2-yl)borane
CID 90290762
ethane;(2-ethyl-3-methylbutyl)benzene
CID 166139706
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584
N,N-dimethyl-1-phenylpropan-2-amine;iodomethane
CID 23619188
(2R)-2-benzylbutan-1-amine
CID 42325983

Frequently Asked Questions

What is the IUPAC name of 2-iodobutylbenzene?
The IUPAC name of 2-iodobutylbenzene (CID 11196235) is 2-iodobutylbenzene.
What is the SMILES notation for 2-iodobutylbenzene?
The canonical SMILES for 2-iodobutylbenzene is CCC(I)Cc1ccccc1.
What is the InChIKey of 2-iodobutylbenzene?
The InChIKey is INNGNQFJHJJZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of 2-iodobutylbenzene?
2-iodobutylbenzene has a molecular weight of 260.12 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobutylbenzene is sourced from PubChem (CID 11196235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).