6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one

C42H24Br2N4O6 — CID 157268687

IUPAC6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one
SMILESNc1ccccc1-n1c(=O)c2ccccc2c2oc3ccc(Br)cc3c21.O=c1c2ccccc2c2oc3ccc(Br)cc3c2n1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H11BrN2O4.C21H13BrN2O2/c22-12-9-10-18-15(11-12)19-20(28-18)13-5-1-2-6-14(13)21(25)23(19)16-7-3-4-8-17(16)24(26)27;22-12-9-10-18-15(11-12)19-20(26-18)13-5-1-2-6-14(13)21(25)24(19)17-8-4-3-7-16(17)23/h1-11H;1-11H,23H2
InChIKeyAYHBKUIWZRWNMW-UHFFFAOYSA-N
MW840.48 g/mol
LogP10.80
Rot. Bonds3

About 6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one

6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one (PubChem CID 157268687) has the molecular formula C42H24Br2N4O6 and a molecular weight of 840.48 g/mol. Its IUPAC name is 6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one.

Molecular Properties

Compound Name6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one
PubChem CID157268687
Molecular FormulaC42H24Br2N4O6
Molecular Weight840.48 g/mol
Exact Mass838.01
IUPAC Name6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one
SMILESNc1ccccc1-n1c(=O)c2ccccc2c2oc3ccc(Br)cc3c21.O=c1c2ccccc2c2oc3ccc(Br)cc3c2n1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H11BrN2O4.C21H13BrN2O2/c22-12-9-10-18-15(11-12)19-20(28-18)13-5-1-2-6-14(13)21(25)23(19)16-7-3-4-8-17(16)24(26)27;22-12-9-10-18-15(11-12)19-20(26-18)13-5-1-2-6-14(13)21(25)24(19)17-8-4-3-7-16(17)23/h1-11H;1-11H,23H2
InChIKeyAYHBKUIWZRWNMW-UHFFFAOYSA-N
XLogP10.80
TPSA139.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.48
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 634370
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CID 158863407
8-bromo-N-(2-nitrophenyl)dibenzofuran-2-amine
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7-bromo-[1]benzofuro[3,2-b]chromen-11-one
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sodium 6-bromo-4-hydroxy-3-nitrochromen-2-one
CID 54710982
acetylene;2-nitroaniline
CID 142135116
8-bromodibenzofuran-4-ol
CID 163774283
5-bromo-2-nitroaniline;methane
CID 139511978
8-bromo-[1]benzofuro[3,2-c]chromen-6-one
CID 132544838
2-bromo-5-(2-methylphenyl)phenanthridin-6-one
CID 146311346
2-nitroaniline;sulfane
CID 175331446
2-nitroaniline;dihydrochloride
CID 69408891

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one?
The IUPAC name of 6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one (CID 157268687) is 6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one.
What is the SMILES notation for 6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one?
The canonical SMILES for 6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one is Nc1ccccc1-n1c(=O)c2ccccc2c2oc3ccc(Br)cc3c21.O=c1c2ccccc2c2oc3ccc(Br)cc3c2n1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one?
The InChIKey is AYHBKUIWZRWNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrN2O4.C21H13BrN2O2/c22-12-9-10-18-15(11-12)19-20(28-18)13-5-1-2-6-14(13)21(25)23(19)16-7-3-4-8-17(16)24(26)27;22-12-9-10-18-15(11-12)19-20(26-18)13-5-1-2-6-14(13)21(25)24(19)17-8-4-3-7-16(17)23/h1-11H;1-11H,23H2.
What are the key properties of 6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one?
6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one has a molecular weight of 840.48 g/mol, XLogP of 10.80, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-8-bromo-[1]benzofuro[3,2-c]isoquinolin-5-one;8-bromo-6-(2-nitrophenyl)-[1]benzofuro[3,2-c]isoquinolin-5-one is sourced from PubChem (CID 157268687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).