4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one

C16H16N2O — CID 82165788

IUPAC4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one
SMILESCCc1ccccc1N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C16H16N2O/c1-2-11-6-3-4-9-15(11)18-10-13-12(16(18)19)7-5-8-14(13)17/h3-9H,2,10,17H2,1H3
InChIKeyMNYXVCOOGWICLP-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.99
Rot. Bonds2

About 4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one

4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one (PubChem CID 82165788) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one
PubChem CID82165788
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one
SMILESCCc1ccccc1N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C16H16N2O/c1-2-11-6-3-4-9-15(11)18-10-13-12(16(18)19)7-5-8-14(13)17/h3-9H,2,10,17H2,1H3
InChIKeyMNYXVCOOGWICLP-UHFFFAOYSA-N
XLogP2.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.99
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

Ropinirole
CID 5095
Lenalidomide
CID 216326
Ropinirole Hydrochloride
CID 68727
N-Phenylphthalimide
CID 68215
2-(2-Methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 94776
benz(cd)indol-2(1H)-one
CID 67222
2,3-Dihydro-2-phenyl-1H-isoindol-1-one
CID 97035
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
CID 6450842
2,6-Dimethylphenylphthalimide
CID 73324
DR-4004
CID 9843179
5-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 726931
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-N-P-tolyl-acetamide
CID 344672

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one (CID 82165788) is 4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one is CCc1ccccc1N1Cc2c(N)cccc2C1=O.
What is the InChIKey of 4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one?
The InChIKey is MNYXVCOOGWICLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-2-11-6-3-4-9-15(11)18-10-13-12(16(18)19)7-5-8-14(13)17/h3-9H,2,10,17H2,1H3.
What are the key properties of 4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one?
4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one has a molecular weight of 252.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 82165788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).