8-chloro-4H-isoquinoline-1,3-dione

C9H6ClNO2 — CID 125180476

IUPAC8-chloro-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cccc(Cl)c2C(=O)N1
InChIInChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(12)11-9(13)8(5)6/h1-3H,4H2,(H,11,12,13)
InChIKeyRUMKNVLZVUGBOZ-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.15
Rot. Bonds

About 8-chloro-4H-isoquinoline-1,3-dione

8-chloro-4H-isoquinoline-1,3-dione (PubChem CID 125180476) has the molecular formula C9H6ClNO2 and a molecular weight of 195.61 g/mol. Its IUPAC name is 8-chloro-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name8-chloro-4H-isoquinoline-1,3-dione
PubChem CID125180476
Molecular FormulaC9H6ClNO2
Molecular Weight195.61 g/mol
Exact Mass195.01
IUPAC Name8-chloro-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cccc(Cl)c2C(=O)N1
InChIInChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(12)11-9(13)8(5)6/h1-3H,4H2,(H,11,12,13)
InChIKeyRUMKNVLZVUGBOZ-UHFFFAOYSA-N
XLogP1.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4H-isoquinoline-1,3-dione?
The IUPAC name of 8-chloro-4H-isoquinoline-1,3-dione (CID 125180476) is 8-chloro-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 8-chloro-4H-isoquinoline-1,3-dione?
The canonical SMILES for 8-chloro-4H-isoquinoline-1,3-dione is O=C1Cc2cccc(Cl)c2C(=O)N1.
What is the InChIKey of 8-chloro-4H-isoquinoline-1,3-dione?
The InChIKey is RUMKNVLZVUGBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(12)11-9(13)8(5)6/h1-3H,4H2,(H,11,12,13).
What are the key properties of 8-chloro-4H-isoquinoline-1,3-dione?
8-chloro-4H-isoquinoline-1,3-dione has a molecular weight of 195.61 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 125180476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).