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

C12H15NO — CID 122697042

IUPAC3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one
SMILESCC(C)c1cc2c(cn1)CCCC2=O
InChIInChI=1S/C12H15NO/c1-8(2)11-6-10-9(7-13-11)4-3-5-12(10)14/h6-8H,3-5H2,1-2H3
InChIKeyBSUHWWIAYTUMDS-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.72
Rot. Bonds1

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

3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one (PubChem CID 122697042) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one.

Molecular Properties

Compound Name3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one
PubChem CID122697042
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one
SMILESCC(C)c1cc2c(cn1)CCCC2=O
InChIInChI=1S/C12H15NO/c1-8(2)11-6-10-9(7-13-11)4-3-5-12(10)14/h6-8H,3-5H2,1-2H3
InChIKeyBSUHWWIAYTUMDS-UHFFFAOYSA-N
XLogP2.72
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one?
The IUPAC name of 3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one (CID 122697042) is 3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one.
What is the SMILES notation for 3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one?
The canonical SMILES for 3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one is CC(C)c1cc2c(cn1)CCCC2=O.
What is the InChIKey of 3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one?
The InChIKey is BSUHWWIAYTUMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8(2)11-6-10-9(7-13-11)4-3-5-12(10)14/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one?
3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one has a molecular weight of 189.26 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7,8-dihydro-6H-isoquinolin-5-one is sourced from PubChem (CID 122697042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).