6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C26H15Cl2NO6 — CID 163733267

IUPAC6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(Cl)c3cccc1c23.O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CCO
InChIInChI=1S/C14H10ClNO3.C12H5ClO3/c15-11-5-4-10-12-8(11)2-1-3-9(12)13(18)16(6-7-17)14(10)19;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5,17H,6-7H2;1-5H
InChIKeyLBLGSNVMXZQYFL-UHFFFAOYSA-N
MW508.31 g/mol
LogP4.89
Rot. Bonds2

About 6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 163733267) has the molecular formula C26H15Cl2NO6 and a molecular weight of 508.31 g/mol. Its IUPAC name is 6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID163733267
Molecular FormulaC26H15Cl2NO6
Molecular Weight508.31 g/mol
Exact Mass507.03
IUPAC Name6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(Cl)c3cccc1c23.O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CCO
InChIInChI=1S/C14H10ClNO3.C12H5ClO3/c15-11-5-4-10-12-8(11)2-1-3-9(12)13(18)16(6-7-17)14(10)19;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5,17H,6-7H2;1-5H
InChIKeyLBLGSNVMXZQYFL-UHFFFAOYSA-N
XLogP4.89
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.31
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 163733267) is 6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C1OC(=O)c2ccc(Cl)c3cccc1c23.O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CCO.
What is the InChIKey of 6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is LBLGSNVMXZQYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3.C12H5ClO3/c15-11-5-4-10-12-8(11)2-1-3-9(12)13(18)16(6-7-17)14(10)19;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5,17H,6-7H2;1-5H.
What are the key properties of 6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 508.31 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 163733267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).