4-amino-2H-isoquinolin-3-one

C9H8N2O — CID 19841381

IUPAC4-amino-2H-isoquinolin-3-one
SMILESNc1c(=O)[nH]cc2ccccc12
InChIInChI=1S/C9H8N2O/c10-8-7-4-2-1-3-6(7)5-11-9(8)12/h1-5H,10H2,(H,11,12)
InChIKeyDWVSVVZAJLAAAM-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.11
Rot. Bonds

About 4-amino-2H-isoquinolin-3-one

4-amino-2H-isoquinolin-3-one (PubChem CID 19841381) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 4-amino-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-amino-2H-isoquinolin-3-one
PubChem CID19841381
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name4-amino-2H-isoquinolin-3-one
SMILESNc1c(=O)[nH]cc2ccccc12
InChIInChI=1S/C9H8N2O/c10-8-7-4-2-1-3-6(7)5-11-9(8)12/h1-5H,10H2,(H,11,12)
InChIKeyDWVSVVZAJLAAAM-UHFFFAOYSA-N
XLogP1.11
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2H-isoquinolin-3-one?
The IUPAC name of 4-amino-2H-isoquinolin-3-one (CID 19841381) is 4-amino-2H-isoquinolin-3-one.
What is the SMILES notation for 4-amino-2H-isoquinolin-3-one?
The canonical SMILES for 4-amino-2H-isoquinolin-3-one is Nc1c(=O)[nH]cc2ccccc12.
What is the InChIKey of 4-amino-2H-isoquinolin-3-one?
The InChIKey is DWVSVVZAJLAAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c10-8-7-4-2-1-3-6(7)5-11-9(8)12/h1-5H,10H2,(H,11,12).
What are the key properties of 4-amino-2H-isoquinolin-3-one?
4-amino-2H-isoquinolin-3-one has a molecular weight of 160.18 g/mol, XLogP of 1.11, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2H-isoquinolin-3-one is sourced from PubChem (CID 19841381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).