1H-isoquinolin-4-one;hydrochloride

C9H8ClNO — CID 19881265

IUPAC1H-isoquinolin-4-one;hydrochloride
SMILESCl.O=C1C=NCc2ccccc21
InChIInChI=1S/C9H7NO.ClH/c11-9-6-10-5-7-3-1-2-4-8(7)9;/h1-4,6H,5H2;1H
InChIKeyPUEWXHVBBAWLAG-UHFFFAOYSA-N
MW181.62 g/mol
LogP1.88
Rot. Bonds

About 1H-isoquinolin-4-one;hydrochloride

1H-isoquinolin-4-one;hydrochloride (PubChem CID 19881265) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 1H-isoquinolin-4-one;hydrochloride.

Molecular Properties

Compound Name1H-isoquinolin-4-one;hydrochloride
PubChem CID19881265
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name1H-isoquinolin-4-one;hydrochloride
SMILESCl.O=C1C=NCc2ccccc21
InChIInChI=1S/C9H7NO.ClH/c11-9-6-10-5-7-3-1-2-4-8(7)9;/h1-4,6H,5H2;1H
InChIKeyPUEWXHVBBAWLAG-UHFFFAOYSA-N
XLogP1.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4(3H)-Isoquinolinone, 3,3-dimethyl-, 2-oxide
CID 3075490
1-Oxoisoindole
CID 191109
2-Acetyl benzylamine
CID 22379528
4-(Cyclopentylideneamino)naphthalene-1,2-dione
CID 76327190
4,4-Difluoroisoquinolin-1-one
CID 91492793
N-benzylidenebenzamide
CID 11095862
4,5-Dihydro-2-benzazepin-1-one
CID 11228948
1-Phenyl-2-(1-phenylethylimino)ethanone
CID 13351393
2-Benzylimino-1-phenylethanone
CID 13351399
4H-isoquinolin-1-one
CID 14941465
Isoquinolin-4-one
CID 19881266
Isoquinoline-4-one
CID 21903880

Frequently Asked Questions

What is the IUPAC name of 1H-isoquinolin-4-one;hydrochloride?
The IUPAC name of 1H-isoquinolin-4-one;hydrochloride (CID 19881265) is 1H-isoquinolin-4-one;hydrochloride.
What is the SMILES notation for 1H-isoquinolin-4-one;hydrochloride?
The canonical SMILES for 1H-isoquinolin-4-one;hydrochloride is Cl.O=C1C=NCc2ccccc21.
What is the InChIKey of 1H-isoquinolin-4-one;hydrochloride?
The InChIKey is PUEWXHVBBAWLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.ClH/c11-9-6-10-5-7-3-1-2-4-8(7)9;/h1-4,6H,5H2;1H.
What are the key properties of 1H-isoquinolin-4-one;hydrochloride?
1H-isoquinolin-4-one;hydrochloride has a molecular weight of 181.62 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-isoquinolin-4-one;hydrochloride is sourced from PubChem (CID 19881265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).