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

C19H12ClNO2 — CID 629403

IUPAC2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Cl)ccc(c23)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H12ClNO2/c20-16-10-9-15-17-13(16)7-4-8-14(17)18(22)21(19(15)23)11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeySRYDKGCVEBIMLP-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.29
Rot. Bonds2

About 2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione

2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione (PubChem CID 629403) has the molecular formula C19H12ClNO2 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione
PubChem CID629403
Molecular FormulaC19H12ClNO2
Molecular Weight321.76 g/mol
Exact Mass321.06
IUPAC Name2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Cl)ccc(c23)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H12ClNO2/c20-16-10-9-15-17-13(16)7-4-8-14(17)18(22)21(19(15)23)11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeySRYDKGCVEBIMLP-UHFFFAOYSA-N
XLogP4.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.29
H-Bond Donors ≤ 50
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 2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione (CID 629403) is 2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione?
The InChIKey is SRYDKGCVEBIMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO2/c20-16-10-9-15-17-13(16)7-4-8-14(17)18(22)21(19(15)23)11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione?
2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione has a molecular weight of 321.76 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chlorobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 629403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).