ethane;4-methylbenzoyl iodide

C10H13IO — CID 142151570

IUPACethane;4-methylbenzoyl iodide
SMILESCC.Cc1ccc(C(=O)I)cc1
InChIInChI=1S/C8H7IO.C2H6/c1-6-2-4-7(5-3-6)8(9)10;1-2/h2-5H,1H3;1-2H3
InChIKeyGNKYQDAJJJPLQP-UHFFFAOYSA-N
MW276.12 g/mol
LogP3.60
Rot. Bonds1

About ethane;4-methylbenzoyl iodide

ethane;4-methylbenzoyl iodide (PubChem CID 142151570) has the molecular formula C10H13IO and a molecular weight of 276.12 g/mol. Its IUPAC name is ethane;4-methylbenzoyl iodide.

Molecular Properties

Compound Nameethane;4-methylbenzoyl iodide
PubChem CID142151570
Molecular FormulaC10H13IO
Molecular Weight276.12 g/mol
Exact Mass276.00
IUPAC Nameethane;4-methylbenzoyl iodide
SMILESCC.Cc1ccc(C(=O)I)cc1
InChIInChI=1S/C8H7IO.C2H6/c1-6-2-4-7(5-3-6)8(9)10;1-2/h2-5H,1H3;1-2H3
InChIKeyGNKYQDAJJJPLQP-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzoyl chloride
CID 13405
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
sodium 4-methylbenzoic acid
CID 164511663
carbonic acid;1,4-xylene
CID 89415214
ethane;methanol;1,4-xylene
CID 171074418
ethane;1-methyl-4-[3-(4-methylphenyl)but-2-en-2-yl]benzene
CID 91583110
ethane;4-methylbenzohydrazide
CID 143952809
4-(4-chlorophenyl)benzoyl iodide
CID 90184448
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylbenzoyl iodide?
The IUPAC name of ethane;4-methylbenzoyl iodide (CID 142151570) is ethane;4-methylbenzoyl iodide.
What is the SMILES notation for ethane;4-methylbenzoyl iodide?
The canonical SMILES for ethane;4-methylbenzoyl iodide is CC.Cc1ccc(C(=O)I)cc1.
What is the InChIKey of ethane;4-methylbenzoyl iodide?
The InChIKey is GNKYQDAJJJPLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO.C2H6/c1-6-2-4-7(5-3-6)8(9)10;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;4-methylbenzoyl iodide?
ethane;4-methylbenzoyl iodide has a molecular weight of 276.12 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylbenzoyl iodide is sourced from PubChem (CID 142151570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).