4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione

C26H8Cl8N2O4 — CID 174831755

IUPAC4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione
SMILESO=C1NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2ccccc2n1
InChIInChI=1S/C18H7Cl4NO2.C8HCl4NO2/c19-13-11-12(14(20)16(22)15(13)21)18(25)10(17(11)24)9-6-5-7-3-1-2-4-8(7)23-9;9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h1-6,10H;(H,13,14,15)
InChIKeyZYACBCVAILPCGP-UHFFFAOYSA-N
MW695.98 g/mol
LogP9.19
Rot. Bonds1

About 4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione

4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione (PubChem CID 174831755) has the molecular formula C26H8Cl8N2O4 and a molecular weight of 695.98 g/mol. Its IUPAC name is 4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione
PubChem CID174831755
Molecular FormulaC26H8Cl8N2O4
Molecular Weight695.98 g/mol
Exact Mass691.80
IUPAC Name4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione
SMILESO=C1NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2ccccc2n1
InChIInChI=1S/C18H7Cl4NO2.C8HCl4NO2/c19-13-11-12(14(20)16(22)15(13)21)18(25)10(17(11)24)9-6-5-7-3-1-2-4-8(7)23-9;9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h1-6,10H;(H,13,14,15)
InChIKeyZYACBCVAILPCGP-UHFFFAOYSA-N
XLogP9.19
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.98
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione (CID 174831755) is 4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione is O=C1NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2ccccc2n1.
What is the InChIKey of 4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione?
The InChIKey is ZYACBCVAILPCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7Cl4NO2.C8HCl4NO2/c19-13-11-12(14(20)16(22)15(13)21)18(25)10(17(11)24)9-6-5-7-3-1-2-4-8(7)23-9;9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h1-6,10H;(H,13,14,15).
What are the key properties of 4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione?
4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione has a molecular weight of 695.98 g/mol, XLogP of 9.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloroisoindole-1,3-dione;4,5,6,7-tetrachloro-2-quinolin-2-ylindene-1,3-dione is sourced from PubChem (CID 174831755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).