2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione

C14H10ClNO2 — CID 522559

IUPAC2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCl
InChIInChI=1S/C14H10ClNO2/c15-7-8-16-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(16)18/h1-6H,7-8H2
InChIKeyAWVXDWQRGJLTBI-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.67
Rot. Bonds2

About 2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione

2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 522559) has the molecular formula C14H10ClNO2 and a molecular weight of 259.69 g/mol. Its IUPAC name is 2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID522559
Molecular FormulaC14H10ClNO2
Molecular Weight259.69 g/mol
Exact Mass259.04
IUPAC Name2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCl
InChIInChI=1S/C14H10ClNO2/c15-7-8-16-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(16)18/h1-6H,7-8H2
InChIKeyAWVXDWQRGJLTBI-UHFFFAOYSA-N
XLogP2.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione (CID 522559) is 2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCl.
What is the InChIKey of 2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is AWVXDWQRGJLTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2/c15-7-8-16-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(16)18/h1-6H,7-8H2.
What are the key properties of 2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione?
2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 259.69 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 522559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).