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

C12H13NO — CID 59592914

IUPAC6-propan-2-yl-2H-isoquinolin-1-one
SMILESCC(C)c1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C12H13NO/c1-8(2)9-3-4-11-10(7-9)5-6-13-12(11)14/h3-8H,1-2H3,(H,13,14)
InChIKeyNTWSURGJHZTXMQ-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.65
Rot. Bonds1

About 6-propan-2-yl-2H-isoquinolin-1-one

6-propan-2-yl-2H-isoquinolin-1-one (PubChem CID 59592914) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 6-propan-2-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-propan-2-yl-2H-isoquinolin-1-one
PubChem CID59592914
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name6-propan-2-yl-2H-isoquinolin-1-one
SMILESCC(C)c1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C12H13NO/c1-8(2)9-3-4-11-10(7-9)5-6-13-12(11)14/h3-8H,1-2H3,(H,13,14)
InChIKeyNTWSURGJHZTXMQ-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 6-propan-2-yl-2H-isoquinolin-1-one?
The IUPAC name of 6-propan-2-yl-2H-isoquinolin-1-one (CID 59592914) is 6-propan-2-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-propan-2-yl-2H-isoquinolin-1-one?
The canonical SMILES for 6-propan-2-yl-2H-isoquinolin-1-one is CC(C)c1ccc2c(=O)[nH]ccc2c1.
What is the InChIKey of 6-propan-2-yl-2H-isoquinolin-1-one?
The InChIKey is NTWSURGJHZTXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8(2)9-3-4-11-10(7-9)5-6-13-12(11)14/h3-8H,1-2H3,(H,13,14).
What are the key properties of 6-propan-2-yl-2H-isoquinolin-1-one?
6-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 6-propan-2-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 59592914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).