1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C12H17NO — CID 112757216

IUPAC1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCC(C)c1[nH]c(=O)cc2c1CCCC2
InChIInChI=1S/C12H17NO/c1-8(2)12-10-6-4-3-5-9(10)7-11(14)13-12/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyCUIGAXCHOTUYOI-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.38
Rot. Bonds1

About 1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 112757216) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID112757216
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCC(C)c1[nH]c(=O)cc2c1CCCC2
InChIInChI=1S/C12H17NO/c1-8(2)12-10-6-4-3-5-9(10)7-11(14)13-12/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyCUIGAXCHOTUYOI-UHFFFAOYSA-N
XLogP2.38
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 112757216) is 1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is CC(C)c1[nH]c(=O)cc2c1CCCC2.
What is the InChIKey of 1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is CUIGAXCHOTUYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-8(2)12-10-6-4-3-5-9(10)7-11(14)13-12/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 191.27 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 112757216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).