5-amino-5H-isoquinolin-3-one

C9H8N2O — CID 156595091

IUPAC5-amino-5H-isoquinolin-3-one
SMILESNC1C=CC=C2C=NC(=O)C=C21
InChIInChI=1S/C9H8N2O/c10-8-3-1-2-6-5-11-9(12)4-7(6)8/h1-5,8H,10H2
InChIKeyNHOWSWMXRNGKBY-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.35
Rot. Bonds

About 5-amino-5H-isoquinolin-3-one

5-amino-5H-isoquinolin-3-one (PubChem CID 156595091) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 5-amino-5H-isoquinolin-3-one.

Molecular Properties

Compound Name5-amino-5H-isoquinolin-3-one
PubChem CID156595091
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name5-amino-5H-isoquinolin-3-one
SMILESNC1C=CC=C2C=NC(=O)C=C21
InChIInChI=1S/C9H8N2O/c10-8-3-1-2-6-5-11-9(12)4-7(6)8/h1-5,8H,10H2
InChIKeyNHOWSWMXRNGKBY-UHFFFAOYSA-N
XLogP0.35
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(2,3-dihydropyridin-5-yl)prop-2-enamide
CID 70232698
5-amino-5H-isoquinolin-1-one
CID 44483312
5-Amino-1,2-dihydroisoquinolin-1-one hydrochloride
CID 73234855
6-amino-6H-quinolin-2-one
CID 77881350
CID 176450305
CID 176450305
6-(aminomethyl)-6H-quinolin-2-one
CID 178189715

Frequently Asked Questions

What is the IUPAC name of 5-amino-5H-isoquinolin-3-one?
The IUPAC name of 5-amino-5H-isoquinolin-3-one (CID 156595091) is 5-amino-5H-isoquinolin-3-one.
What is the SMILES notation for 5-amino-5H-isoquinolin-3-one?
The canonical SMILES for 5-amino-5H-isoquinolin-3-one is NC1C=CC=C2C=NC(=O)C=C21.
What is the InChIKey of 5-amino-5H-isoquinolin-3-one?
The InChIKey is NHOWSWMXRNGKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c10-8-3-1-2-6-5-11-9(12)4-7(6)8/h1-5,8H,10H2.
What are the key properties of 5-amino-5H-isoquinolin-3-one?
5-amino-5H-isoquinolin-3-one has a molecular weight of 160.18 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5H-isoquinolin-3-one is sourced from PubChem (CID 156595091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).