iodobenzene;propan-2-one

C9H11IO — CID 159413459

IUPACiodobenzene;propan-2-one
SMILESCC(C)=O.Ic1ccccc1
InChIInChI=1S/C6H5I.C3H6O/c7-6-4-2-1-3-5-6;1-3(2)4/h1-5H;1-2H3
InChIKeyLOWHOJLERABCCR-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.89
Rot. Bonds

About iodobenzene;propan-2-one

iodobenzene;propan-2-one (PubChem CID 159413459) has the molecular formula C9H11IO and a molecular weight of 262.09 g/mol. Its IUPAC name is iodobenzene;propan-2-one.

Molecular Properties

Compound Nameiodobenzene;propan-2-one
PubChem CID159413459
Molecular FormulaC9H11IO
Molecular Weight262.09 g/mol
Exact Mass261.99
IUPAC Nameiodobenzene;propan-2-one
SMILESCC(C)=O.Ic1ccccc1
InChIInChI=1S/C6H5I.C3H6O/c7-6-4-2-1-3-5-6;1-3(2)4/h1-5H;1-2H3
InChIKeyLOWHOJLERABCCR-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze iodobenzene;propan-2-one 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

hypoiodous acid;iodobenzene;hydrate
CID 172828538
iodobenzene;methane
CID 161271441
iodobenzene dichloride
CID 13166207
acetaldehyde;iodobenzene
CID 159105616
iodobenzene;sulfuric acid
CID 174810699
[acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene
CID 159602441
ethane;iodobenzene;methane;molecular hydrogen
CID 161119948
biphenylene;propan-2-one
CID 174440223
iodobenzene;sulfuryl dichloride
CID 87648200
phenol;propan-2-one;hydrate
CID 161159865
iodobenzene;propanal
CID 174371792
benzene;propan-2-one;hydrate
CID 68819625

Frequently Asked Questions

What is the IUPAC name of iodobenzene;propan-2-one?
The IUPAC name of iodobenzene;propan-2-one (CID 159413459) is iodobenzene;propan-2-one.
What is the SMILES notation for iodobenzene;propan-2-one?
The canonical SMILES for iodobenzene;propan-2-one is CC(C)=O.Ic1ccccc1.
What is the InChIKey of iodobenzene;propan-2-one?
The InChIKey is LOWHOJLERABCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5I.C3H6O/c7-6-4-2-1-3-5-6;1-3(2)4/h1-5H;1-2H3.
What are the key properties of iodobenzene;propan-2-one?
iodobenzene;propan-2-one has a molecular weight of 262.09 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iodobenzene;propan-2-one is sourced from PubChem (CID 159413459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).