5-amino-5H-isoquinolin-1-one;hydrochloride

C9H9ClN2O — CID 73234855

IUPAC5-amino-5H-isoquinolin-1-one;hydrochloride
SMILESCl.NC1C=CC=C2C(=O)N=CC=C21
InChIInChI=1S/C9H8N2O.ClH/c10-8-3-1-2-7-6(8)4-5-11-9(7)12;/h1-5,8H,10H2;1H
InChIKeyYITABHPCTYOVKN-UHFFFAOYSA-N
MW196.64 g/mol
LogP0.77
Rot. Bonds

About 5-amino-5H-isoquinolin-1-one;hydrochloride

5-amino-5H-isoquinolin-1-one;hydrochloride (PubChem CID 73234855) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 5-amino-5H-isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name5-amino-5H-isoquinolin-1-one;hydrochloride
PubChem CID73234855
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name5-amino-5H-isoquinolin-1-one;hydrochloride
SMILESCl.NC1C=CC=C2C(=O)N=CC=C21
InChIInChI=1S/C9H8N2O.ClH/c10-8-3-1-2-7-6(8)4-5-11-9(7)12;/h1-5,8H,10H2;1H
InChIKeyYITABHPCTYOVKN-UHFFFAOYSA-N
XLogP0.77
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-Dihydroisoquinolinone
CID 141331472
3-(3-Aminopropyl)azepin-2-one
CID 69759129
5-amino-6-methyl-5H-isoquinolin-1-one;ethane
CID 123220360
5-amino-5H-isoquinolin-1-one
CID 44483312
5-amino-3-methyl-5H-isoquinolin-1-one
CID 75965953
5-Methylideneisoquinolin-1-one
CID 76844803
5-amino-6-methyl-5H-isoquinolin-1-one
CID 123220361
5-amino-5H-isoquinolin-3-one
CID 156595091
5-Methyliminoisoquinolin-1-one
CID 168006175

Frequently Asked Questions

What is the IUPAC name of 5-amino-5H-isoquinolin-1-one;hydrochloride?
The IUPAC name of 5-amino-5H-isoquinolin-1-one;hydrochloride (CID 73234855) is 5-amino-5H-isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 5-amino-5H-isoquinolin-1-one;hydrochloride?
The canonical SMILES for 5-amino-5H-isoquinolin-1-one;hydrochloride is Cl.NC1C=CC=C2C(=O)N=CC=C21.
What is the InChIKey of 5-amino-5H-isoquinolin-1-one;hydrochloride?
The InChIKey is YITABHPCTYOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.ClH/c10-8-3-1-2-7-6(8)4-5-11-9(7)12;/h1-5,8H,10H2;1H.
What are the key properties of 5-amino-5H-isoquinolin-1-one;hydrochloride?
5-amino-5H-isoquinolin-1-one;hydrochloride has a molecular weight of 196.64 g/mol, XLogP of 0.77, 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-1-one;hydrochloride is sourced from PubChem (CID 73234855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).