4-hydroxy-1-propyl-2H-isoquinolin-3-one

C12H13NO2 — CID 141346198

IUPAC4-hydroxy-1-propyl-2H-isoquinolin-3-one
SMILESCCCc1[nH]c(=O)c(O)c2ccccc12
InChIInChI=1S/C12H13NO2/c1-2-5-10-8-6-3-4-7-9(8)11(14)12(15)13-10/h3-4,6-7,14H,2,5H2,1H3,(H,13,15)
InChIKeyRTQSTRPXWVPHOX-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.19
Rot. Bonds2

About 4-hydroxy-1-propyl-2H-isoquinolin-3-one

4-hydroxy-1-propyl-2H-isoquinolin-3-one (PubChem CID 141346198) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-hydroxy-1-propyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-hydroxy-1-propyl-2H-isoquinolin-3-one
PubChem CID141346198
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-hydroxy-1-propyl-2H-isoquinolin-3-one
SMILESCCCc1[nH]c(=O)c(O)c2ccccc12
InChIInChI=1S/C12H13NO2/c1-2-5-10-8-6-3-4-7-9(8)11(14)12(15)13-10/h3-4,6-7,14H,2,5H2,1H3,(H,13,15)
InChIKeyRTQSTRPXWVPHOX-UHFFFAOYSA-N
XLogP2.19
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-propyl-2H-isoquinolin-3-one?
The IUPAC name of 4-hydroxy-1-propyl-2H-isoquinolin-3-one (CID 141346198) is 4-hydroxy-1-propyl-2H-isoquinolin-3-one.
What is the SMILES notation for 4-hydroxy-1-propyl-2H-isoquinolin-3-one?
The canonical SMILES for 4-hydroxy-1-propyl-2H-isoquinolin-3-one is CCCc1[nH]c(=O)c(O)c2ccccc12.
What is the InChIKey of 4-hydroxy-1-propyl-2H-isoquinolin-3-one?
The InChIKey is RTQSTRPXWVPHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-5-10-8-6-3-4-7-9(8)11(14)12(15)13-10/h3-4,6-7,14H,2,5H2,1H3,(H,13,15).
What are the key properties of 4-hydroxy-1-propyl-2H-isoquinolin-3-one?
4-hydroxy-1-propyl-2H-isoquinolin-3-one has a molecular weight of 203.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-propyl-2H-isoquinolin-3-one is sourced from PubChem (CID 141346198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).