3-iodo-4-methyl-2,3-dihydroisoindol-1-one

C9H8INO — CID 143900412

IUPAC3-iodo-4-methyl-2,3-dihydroisoindol-1-one
SMILESCc1cccc2c1C(I)NC2=O
InChIInChI=1S/C9H8INO/c1-5-3-2-4-6-7(5)8(10)11-9(6)12/h2-4,8H,1H3,(H,11,12)
InChIKeyZKPYSTYODNPFEI-UHFFFAOYSA-N
MW273.07 g/mol
LogP2.17
Rot. Bonds

About 3-iodo-4-methyl-2,3-dihydroisoindol-1-one

3-iodo-4-methyl-2,3-dihydroisoindol-1-one (PubChem CID 143900412) has the molecular formula C9H8INO and a molecular weight of 273.07 g/mol. Its IUPAC name is 3-iodo-4-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-iodo-4-methyl-2,3-dihydroisoindol-1-one
PubChem CID143900412
Molecular FormulaC9H8INO
Molecular Weight273.07 g/mol
Exact Mass272.97
IUPAC Name3-iodo-4-methyl-2,3-dihydroisoindol-1-one
SMILESCc1cccc2c1C(I)NC2=O
InChIInChI=1S/C9H8INO/c1-5-3-2-4-6-7(5)8(10)11-9(6)12/h2-4,8H,1H3,(H,11,12)
InChIKeyZKPYSTYODNPFEI-UHFFFAOYSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-2,3-dihydroisoindol-1-one
CID 56636550
3,4-difluoro-2,3-dihydroisoindol-1-one
CID 23221400
1,8-dimethyl-9H-fluorene-9-carbaldehyde
CID 174591685
8-methyl-1-methylideneisoquinoline-3,4-dione
CID 155448876
2,3,8-trimethyl-2,3-dihydro-1H-quinolin-4-one
CID 54239079
3-(2-aminoethyl)-4-methyl-2,3-dihydroinden-1-one
CID 82504593
4-methoxy-3-propan-2-yl-2,3-dihydroisoindol-1-one
CID 84734053
11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
CID 11615565
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
3-hydroxy-4-nitroso-2,3-dihydroisoindol-1-one
CID 88557373
(2R)-2-(2,4-dimethylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 51374346
4-bromo-3-(2-methylpropyl)-2,3-dihydroisoindol-1-one
CID 84738588

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-iodo-4-methyl-2,3-dihydroisoindol-1-one (CID 143900412) is 3-iodo-4-methyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-iodo-4-methyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-iodo-4-methyl-2,3-dihydroisoindol-1-one is Cc1cccc2c1C(I)NC2=O.
What is the InChIKey of 3-iodo-4-methyl-2,3-dihydroisoindol-1-one?
The InChIKey is ZKPYSTYODNPFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO/c1-5-3-2-4-6-7(5)8(10)11-9(6)12/h2-4,8H,1H3,(H,11,12).
What are the key properties of 3-iodo-4-methyl-2,3-dihydroisoindol-1-one?
3-iodo-4-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 273.07 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 143900412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).