7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one

C10H9ClN2O2 — CID 123421193

IUPAC7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one
SMILESCNc1cc2cc(=O)[nH]c(O)c2cc1Cl
InChIInChI=1S/C10H9ClN2O2/c1-12-8-2-5-3-9(14)13-10(15)6(5)4-7(8)11/h2-4,12H,1H3,(H2,13,14,15)
InChIKeyIMESKHVRMUMCRT-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.93
Rot. Bonds1

About 7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one

7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one (PubChem CID 123421193) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one
PubChem CID123421193
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one
SMILESCNc1cc2cc(=O)[nH]c(O)c2cc1Cl
InChIInChI=1S/C10H9ClN2O2/c1-12-8-2-5-3-9(14)13-10(15)6(5)4-7(8)11/h2-4,12H,1H3,(H2,13,14,15)
InChIKeyIMESKHVRMUMCRT-UHFFFAOYSA-N
XLogP1.93
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one?
The IUPAC name of 7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one (CID 123421193) is 7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one.
What is the SMILES notation for 7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one?
The canonical SMILES for 7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one is CNc1cc2cc(=O)[nH]c(O)c2cc1Cl.
What is the InChIKey of 7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one?
The InChIKey is IMESKHVRMUMCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-12-8-2-5-3-9(14)13-10(15)6(5)4-7(8)11/h2-4,12H,1H3,(H2,13,14,15).
What are the key properties of 7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one?
7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one has a molecular weight of 224.65 g/mol, XLogP of 1.93, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-hydroxy-6-(methylamino)-2H-isoquinolin-3-one is sourced from PubChem (CID 123421193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).