2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione

C17H8BrN3O4 — CID 1281102

IUPAC2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(Br)c2cccnc12
InChIInChI=1S/C17H8BrN3O4/c18-11-6-7-13(15-9(11)4-2-8-19-15)20-16(22)10-3-1-5-12(21(24)25)14(10)17(20)23/h1-8H
InChIKeyQTZGLNAECCNEQO-UHFFFAOYSA-N
MW398.17 g/mol
LogP3.71
Rot. Bonds2

About 2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione

2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione (PubChem CID 1281102) has the molecular formula C17H8BrN3O4 and a molecular weight of 398.17 g/mol. Its IUPAC name is 2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione
PubChem CID1281102
Molecular FormulaC17H8BrN3O4
Molecular Weight398.17 g/mol
Exact Mass396.97
IUPAC Name2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(Br)c2cccnc12
InChIInChI=1S/C17H8BrN3O4/c18-11-6-7-13(15-9(11)4-2-8-19-15)20-16(22)10-3-1-5-12(21(24)25)14(10)17(20)23/h1-8H
InChIKeyQTZGLNAECCNEQO-UHFFFAOYSA-N
XLogP3.71
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione (CID 1281102) is 2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(Br)c2cccnc12.
What is the InChIKey of 2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione?
The InChIKey is QTZGLNAECCNEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrN3O4/c18-11-6-7-13(15-9(11)4-2-8-19-15)20-16(22)10-3-1-5-12(21(24)25)14(10)17(20)23/h1-8H.
What are the key properties of 2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione?
2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione has a molecular weight of 398.17 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromoquinolin-8-yl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 1281102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).