7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione

C20H14BrN3O2 — CID 175762051

IUPAC7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
SMILESNc1ccc(-c2cc3c(-c4ccc(N)cc4)c(c2Br)C(=O)NC3=O)cc1
InChIInChI=1S/C20H14BrN3O2/c21-18-14(10-1-5-12(22)6-2-10)9-15-16(11-3-7-13(23)8-4-11)17(18)20(26)24-19(15)25/h1-9H,22-23H2,(H,24,25,26)
InChIKeyHDICRAQPUQSDPH-UHFFFAOYSA-N
MW408.26 g/mol
LogP3.83
Rot. Bonds2

About 7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione

7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione (PubChem CID 175762051) has the molecular formula C20H14BrN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione.

Molecular Properties

Compound Name7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
PubChem CID175762051
Molecular FormulaC20H14BrN3O2
Molecular Weight408.26 g/mol
Exact Mass407.03
IUPAC Name7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
SMILESNc1ccc(-c2cc3c(-c4ccc(N)cc4)c(c2Br)C(=O)NC3=O)cc1
InChIInChI=1S/C20H14BrN3O2/c21-18-14(10-1-5-12(22)6-2-10)9-15-16(11-3-7-13(23)8-4-11)17(18)20(26)24-19(15)25/h1-9H,22-23H2,(H,24,25,26)
InChIKeyHDICRAQPUQSDPH-UHFFFAOYSA-N
XLogP3.83
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione?
The IUPAC name of 7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione (CID 175762051) is 7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione.
What is the SMILES notation for 7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione?
The canonical SMILES for 7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione is Nc1ccc(-c2cc3c(-c4ccc(N)cc4)c(c2Br)C(=O)NC3=O)cc1.
What is the InChIKey of 7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione?
The InChIKey is HDICRAQPUQSDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2/c21-18-14(10-1-5-12(22)6-2-10)9-15-16(11-3-7-13(23)8-4-11)17(18)20(26)24-19(15)25/h1-9H,22-23H2,(H,24,25,26).
What are the key properties of 7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione?
7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione has a molecular weight of 408.26 g/mol, XLogP of 3.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(4-aminophenyl)-6-bromo-3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione is sourced from PubChem (CID 175762051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).