6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one

C16H16N2O — CID 82165706

IUPAC6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one
SMILESCc1cccc(C)c1N1Cc2ccc(N)cc2C1=O
InChIInChI=1S/C16H16N2O/c1-10-4-3-5-11(2)15(10)18-9-12-6-7-13(17)8-14(12)16(18)19/h3-8H,9,17H2,1-2H3
InChIKeyWCPQGBSTCZTRRK-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.05
Rot. Bonds1

About 6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one

6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one (PubChem CID 82165706) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one
PubChem CID82165706
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one
SMILESCc1cccc(C)c1N1Cc2ccc(N)cc2C1=O
InChIInChI=1S/C16H16N2O/c1-10-4-3-5-11(2)15(10)18-9-12-6-7-13(17)8-14(12)16(18)19/h3-8H,9,17H2,1-2H3
InChIKeyWCPQGBSTCZTRRK-UHFFFAOYSA-N
XLogP3.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(3-chlorophenyl)-3H-isoindol-1-one
CID 82165712
6-amino-2-(3-bromophenyl)-3H-isoindol-1-one
CID 82165752
6-amino-2-[(3-methyl-2-pyridinyl)methyl]-3H-isoindol-1-one
CID 112651266
6-(5-amino-3-oxo-1H-isoindol-2-yl)pyridine-2-carbohydrazide
CID 156635565
6-amino-2-(1-methylindol-5-yl)-3H-isoindol-1-one
CID 59543176
6-amino-2-[(5-fluoro-2-methylphenyl)methyl]-3H-isoindol-1-one
CID 105374797
6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
CID 170046281
6-amino-2-(2-ethylsulfonylethyl)-3H-isoindol-1-one
CID 106729407
6-amino-2-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 82891912
9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-10,11-dione
CID 66552597
6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one
CID 112591350
1-methyl-9-phenyl-6,10-dihydrochromeno[4,3-f]isoindol-8-one
CID 71748732

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one?
The IUPAC name of 6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one (CID 82165706) is 6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one is Cc1cccc(C)c1N1Cc2ccc(N)cc2C1=O.
What is the InChIKey of 6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one?
The InChIKey is WCPQGBSTCZTRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-10-4-3-5-11(2)15(10)18-9-12-6-7-13(17)8-14(12)16(18)19/h3-8H,9,17H2,1-2H3.
What are the key properties of 6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one?
6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one has a molecular weight of 252.32 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2,6-dimethylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 82165706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).