6-chlorobenzo[de]isoquinoline-1,3-dione

C12H6ClNO2 — CID 3648750

IUPAC6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccc(Cl)c3cccc1c23
InChIInChI=1S/C12H6ClNO2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,(H,14,15,16)
InChIKeyPFNUDUPCMCKPRD-UHFFFAOYSA-N
MW231.64 g/mol
LogP2.38
Rot. Bonds

About 6-chlorobenzo[de]isoquinoline-1,3-dione

6-chlorobenzo[de]isoquinoline-1,3-dione (PubChem CID 3648750) has the molecular formula C12H6ClNO2 and a molecular weight of 231.64 g/mol. Its IUPAC name is 6-chlorobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-chlorobenzo[de]isoquinoline-1,3-dione
PubChem CID3648750
Molecular FormulaC12H6ClNO2
Molecular Weight231.64 g/mol
Exact Mass231.01
IUPAC Name6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccc(Cl)c3cccc1c23
InChIInChI=1S/C12H6ClNO2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,(H,14,15,16)
InChIKeyPFNUDUPCMCKPRD-UHFFFAOYSA-N
XLogP2.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.38
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-chlorobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-chlorobenzo[de]isoquinoline-1,3-dione (CID 3648750) is 6-chlorobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-chlorobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-chlorobenzo[de]isoquinoline-1,3-dione is O=C1NC(=O)c2ccc(Cl)c3cccc1c23.
What is the InChIKey of 6-chlorobenzo[de]isoquinoline-1,3-dione?
The InChIKey is PFNUDUPCMCKPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,(H,14,15,16).
What are the key properties of 6-chlorobenzo[de]isoquinoline-1,3-dione?
6-chlorobenzo[de]isoquinoline-1,3-dione has a molecular weight of 231.64 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3648750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).