5-amino-2-tert-butyl-3H-isoindol-1-one

C12H16N2O — CID 130019061

IUPAC5-amino-2-tert-butyl-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2cc(N)ccc2C1=O
InChIInChI=1S/C12H16N2O/c1-12(2,3)14-7-8-6-9(13)4-5-10(8)11(14)15/h4-6H,7,13H2,1-3H3
InChIKeyADUQXAKJJOLHLC-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.02
Rot. Bonds

About 5-amino-2-tert-butyl-3H-isoindol-1-one

5-amino-2-tert-butyl-3H-isoindol-1-one (PubChem CID 130019061) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-amino-2-tert-butyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-amino-2-tert-butyl-3H-isoindol-1-one
PubChem CID130019061
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name5-amino-2-tert-butyl-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2cc(N)ccc2C1=O
InChIInChI=1S/C12H16N2O/c1-12(2,3)14-7-8-6-9(13)4-5-10(8)11(14)15/h4-6H,7,13H2,1-3H3
InChIKeyADUQXAKJJOLHLC-UHFFFAOYSA-N
XLogP2.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.02
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

Procainamide
CID 4913
Ropinirole
CID 5095
Procainamide Hydrochloride
CID 66068
Ropinirole Hydrochloride
CID 68727
4-Nitro-N-methylphthalimide
CID 92321
2,3-Dihydro-2-phenyl-1H-isoindol-1-one
CID 97035
4-Aminophthalimide
CID 72915
4-amino-N,N-diethylbenzamide
CID 458760
4-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 600596
5-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 726931
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
4-(Pyrrolidin-1-ylcarbonyl)aniline
CID 577800

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-tert-butyl-3H-isoindol-1-one?
The IUPAC name of 5-amino-2-tert-butyl-3H-isoindol-1-one (CID 130019061) is 5-amino-2-tert-butyl-3H-isoindol-1-one.
What is the SMILES notation for 5-amino-2-tert-butyl-3H-isoindol-1-one?
The canonical SMILES for 5-amino-2-tert-butyl-3H-isoindol-1-one is CC(C)(C)N1Cc2cc(N)ccc2C1=O.
What is the InChIKey of 5-amino-2-tert-butyl-3H-isoindol-1-one?
The InChIKey is ADUQXAKJJOLHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-12(2,3)14-7-8-6-9(13)4-5-10(8)11(14)15/h4-6H,7,13H2,1-3H3.
What are the key properties of 5-amino-2-tert-butyl-3H-isoindol-1-one?
5-amino-2-tert-butyl-3H-isoindol-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-tert-butyl-3H-isoindol-1-one is sourced from PubChem (CID 130019061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).