6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione

C9H8ClNO2 — CID 89368935

IUPAC6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione
SMILESO=C1CC2CC(Cl)=CC=C2C(=O)N1
InChIInChI=1S/C9H8ClNO2/c10-6-1-2-7-5(3-6)4-8(12)11-9(7)13/h1-2,5H,3-4H2,(H,11,12,13)
InChIKeyFKNBHQHHMUJNLT-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.10
Rot. Bonds

About 6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione

6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione (PubChem CID 89368935) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione
PubChem CID89368935
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione
SMILESO=C1CC2CC(Cl)=CC=C2C(=O)N1
InChIInChI=1S/C9H8ClNO2/c10-6-1-2-7-5(3-6)4-8(12)11-9(7)13/h1-2,5H,3-4H2,(H,11,12,13)
InChIKeyFKNBHQHHMUJNLT-UHFFFAOYSA-N
XLogP1.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.10
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 6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione (CID 89368935) is 6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione is O=C1CC2CC(Cl)=CC=C2C(=O)N1.
What is the InChIKey of 6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione?
The InChIKey is FKNBHQHHMUJNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-6-1-2-7-5(3-6)4-8(12)11-9(7)13/h1-2,5H,3-4H2,(H,11,12,13).
What are the key properties of 6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione?
6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione has a molecular weight of 197.62 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4a,5-dihydro-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 89368935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).