7-propan-2-yl-2H-isoquinolin-1-one

C12H13NO — CID 59592854

IUPAC7-propan-2-yl-2H-isoquinolin-1-one
SMILESCC(C)c1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C12H13NO/c1-8(2)10-4-3-9-5-6-13-12(14)11(9)7-10/h3-8H,1-2H3,(H,13,14)
InChIKeyWTJQGXZWSONVKR-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.65
Rot. Bonds1

About 7-propan-2-yl-2H-isoquinolin-1-one

7-propan-2-yl-2H-isoquinolin-1-one (PubChem CID 59592854) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 7-propan-2-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-propan-2-yl-2H-isoquinolin-1-one
PubChem CID59592854
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name7-propan-2-yl-2H-isoquinolin-1-one
SMILESCC(C)c1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C12H13NO/c1-8(2)10-4-3-9-5-6-13-12(14)11(9)7-10/h3-8H,1-2H3,(H,13,14)
InChIKeyWTJQGXZWSONVKR-UHFFFAOYSA-N
XLogP2.65
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2H-isoquinolin-1-one?
The IUPAC name of 7-propan-2-yl-2H-isoquinolin-1-one (CID 59592854) is 7-propan-2-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 7-propan-2-yl-2H-isoquinolin-1-one?
The canonical SMILES for 7-propan-2-yl-2H-isoquinolin-1-one is CC(C)c1ccc2cc[nH]c(=O)c2c1.
What is the InChIKey of 7-propan-2-yl-2H-isoquinolin-1-one?
The InChIKey is WTJQGXZWSONVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8(2)10-4-3-9-5-6-13-12(14)11(9)7-10/h3-8H,1-2H3,(H,13,14).
What are the key properties of 7-propan-2-yl-2H-isoquinolin-1-one?
7-propan-2-yl-2H-isoquinolin-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 59592854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).