7-amino-4-tert-butyl-2H-isoquinolin-1-one

C13H16N2O — CID 115063559

IUPAC7-amino-4-tert-butyl-2H-isoquinolin-1-one
SMILESCC(C)(C)c1c[nH]c(=O)c2cc(N)ccc12
InChIInChI=1S/C13H16N2O/c1-13(2,3)11-7-15-12(16)10-6-8(14)4-5-9(10)11/h4-7H,14H2,1-3H3,(H,15,16)
InChIKeyXOIVGSDSAMWICC-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.41
Rot. Bonds

About 7-amino-4-tert-butyl-2H-isoquinolin-1-one

7-amino-4-tert-butyl-2H-isoquinolin-1-one (PubChem CID 115063559) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 7-amino-4-tert-butyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-amino-4-tert-butyl-2H-isoquinolin-1-one
PubChem CID115063559
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name7-amino-4-tert-butyl-2H-isoquinolin-1-one
SMILESCC(C)(C)c1c[nH]c(=O)c2cc(N)ccc12
InChIInChI=1S/C13H16N2O/c1-13(2,3)11-7-15-12(16)10-6-8(14)4-5-9(10)11/h4-7H,14H2,1-3H3,(H,15,16)
InChIKeyXOIVGSDSAMWICC-UHFFFAOYSA-N
XLogP2.41
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-tert-butyl-2H-isoquinolin-1-one?
The IUPAC name of 7-amino-4-tert-butyl-2H-isoquinolin-1-one (CID 115063559) is 7-amino-4-tert-butyl-2H-isoquinolin-1-one.
What is the SMILES notation for 7-amino-4-tert-butyl-2H-isoquinolin-1-one?
The canonical SMILES for 7-amino-4-tert-butyl-2H-isoquinolin-1-one is CC(C)(C)c1c[nH]c(=O)c2cc(N)ccc12.
What is the InChIKey of 7-amino-4-tert-butyl-2H-isoquinolin-1-one?
The InChIKey is XOIVGSDSAMWICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(2,3)11-7-15-12(16)10-6-8(14)4-5-9(10)11/h4-7H,14H2,1-3H3,(H,15,16).
What are the key properties of 7-amino-4-tert-butyl-2H-isoquinolin-1-one?
7-amino-4-tert-butyl-2H-isoquinolin-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-tert-butyl-2H-isoquinolin-1-one is sourced from PubChem (CID 115063559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).