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

C14H10ClNO3 — CID 22909408

IUPAC2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OCCCl
InChIInChI=1S/C14H10ClNO3/c15-7-8-19-16-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(16)18/h1-6H,7-8H2
InChIKeyRFWXWVOQFCOUEV-UHFFFAOYSA-N
MW275.69 g/mol
LogP2.61
Rot. Bonds3

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

2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 22909408) has the molecular formula C14H10ClNO3 and a molecular weight of 275.69 g/mol. Its IUPAC name is 2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione
PubChem CID22909408
Molecular FormulaC14H10ClNO3
Molecular Weight275.69 g/mol
Exact Mass275.03
IUPAC Name2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OCCCl
InChIInChI=1S/C14H10ClNO3/c15-7-8-19-16-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(16)18/h1-6H,7-8H2
InChIKeyRFWXWVOQFCOUEV-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
2-[2-(chloromethoxy)ethoxy]isoindole-1,3-dione
CID 86101763
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
CID 158477036
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 102145089
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;terbium
CID 58019216
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
CID 58019231
2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide
CID 126957590
2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione
CID 87118101
2-hept-6-enoxyisoindole-1,3-dione
CID 162768811
2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione
CID 23315738

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione (CID 22909408) is 2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1OCCCl.
What is the InChIKey of 2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione?
The InChIKey is RFWXWVOQFCOUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3/c15-7-8-19-16-13(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-chloroethoxy)benzo[de]isoquinoline-1,3-dione?
2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 275.69 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 22909408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).