2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one

C11H10INO — CID 176948258

IUPAC2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one
SMILESC=C=IN1Cc2cccc(C)c2C1=O
InChIInChI=1S/C11H10INO/c1-3-12-13-7-9-6-4-5-8(2)10(9)11(13)14/h4-6H,1,7H2,2H3
InChIKeyYTUYNQJFRGRIIA-UHFFFAOYSA-N
MW299.11 g/mol
LogP2.42
Rot. Bonds1

About 2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one

2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one (PubChem CID 176948258) has the molecular formula C11H10INO and a molecular weight of 299.11 g/mol. Its IUPAC name is 2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one
PubChem CID176948258
Molecular FormulaC11H10INO
Molecular Weight299.11 g/mol
Exact Mass298.98
IUPAC Name2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one
SMILESC=C=IN1Cc2cccc(C)c2C1=O
InChIInChI=1S/C11H10INO/c1-3-12-13-7-9-6-4-5-8(2)10(9)11(13)14/h4-6H,1,7H2,2H3
InChIKeyYTUYNQJFRGRIIA-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-3-methylbutan-2-yl)-7-methyl-3H-isoindol-1-one
CID 163382517
ethyl 2-(4-methyl-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
CID 87923948
4,5-dimethyl-9H-fluorene
CID 14389533
prop-2-enyl 2-(4-fluoro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
CID 87924092
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
N-formyl-4-(4-methyl-3-oxo-1H-isoindol-2-yl)pentanamide
CID 154684406
4-fluoro-5-methyl-9H-fluorene
CID 23235354
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-3,4-dihydroisoquinolin-1-one
CID 90246224
3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane
CID 123783575
2-[[3-(2-methoxyphenoxy)phenyl]methyl]-7-methyl-3H-isoindol-1-one
CID 59512231
1-methyl-9-phenyl-6,10-dihydrochromeno[4,3-f]isoindol-8-one
CID 71748732
1-amino-8-methyl-4H-isoquinolin-3-one
CID 58429704

Frequently Asked Questions

What is the IUPAC name of 2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one?
The IUPAC name of 2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one (CID 176948258) is 2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one is C=C=IN1Cc2cccc(C)c2C1=O.
What is the InChIKey of 2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one?
The InChIKey is YTUYNQJFRGRIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO/c1-3-12-13-7-9-6-4-5-8(2)10(9)11(13)14/h4-6H,1,7H2,2H3.
What are the key properties of 2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one?
2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one has a molecular weight of 299.11 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethenylidene-λ3-iodanyl)-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 176948258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).