4-iodo-1-methyl-2,3-dihydro-1H-isoindole

C9H10IN — CID 130040375

IUPAC4-iodo-1-methyl-2,3-dihydro-1H-isoindole
SMILESCC1NCc2c(I)cccc21
InChIInChI=1S/C9H10IN/c1-6-7-3-2-4-9(10)8(7)5-11-6/h2-4,6,11H,5H2,1H3
InChIKeyVBRJJCGTFQXLPT-UHFFFAOYSA-N
MW259.09 g/mol
LogP2.46
Rot. Bonds

About 4-iodo-1-methyl-2,3-dihydro-1H-isoindole

4-iodo-1-methyl-2,3-dihydro-1H-isoindole (PubChem CID 130040375) has the molecular formula C9H10IN and a molecular weight of 259.09 g/mol. Its IUPAC name is 4-iodo-1-methyl-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name4-iodo-1-methyl-2,3-dihydro-1H-isoindole
PubChem CID130040375
Molecular FormulaC9H10IN
Molecular Weight259.09 g/mol
Exact Mass258.99
IUPAC Name4-iodo-1-methyl-2,3-dihydro-1H-isoindole
SMILESCC1NCc2c(I)cccc21
InChIInChI=1S/C9H10IN/c1-6-7-3-2-4-9(10)8(7)5-11-6/h2-4,6,11H,5H2,1H3
InChIKeyVBRJJCGTFQXLPT-UHFFFAOYSA-N
XLogP2.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-iodo-1-methyl-2,3-dihydro-1H-isoindole?
The IUPAC name of 4-iodo-1-methyl-2,3-dihydro-1H-isoindole (CID 130040375) is 4-iodo-1-methyl-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 4-iodo-1-methyl-2,3-dihydro-1H-isoindole?
The canonical SMILES for 4-iodo-1-methyl-2,3-dihydro-1H-isoindole is CC1NCc2c(I)cccc21.
What is the InChIKey of 4-iodo-1-methyl-2,3-dihydro-1H-isoindole?
The InChIKey is VBRJJCGTFQXLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN/c1-6-7-3-2-4-9(10)8(7)5-11-6/h2-4,6,11H,5H2,1H3.
What are the key properties of 4-iodo-1-methyl-2,3-dihydro-1H-isoindole?
4-iodo-1-methyl-2,3-dihydro-1H-isoindole has a molecular weight of 259.09 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 130040375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).