3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione

C17H13BrN2O2 — CID 3848173

IUPAC3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1ccc(N2C(=O)C3C(C2=O)N3c2ccccc2)c(Br)c1
InChIInChI=1S/C17H13BrN2O2/c1-10-7-8-13(12(18)9-10)20-16(21)14-15(17(20)22)19(14)11-5-3-2-4-6-11/h2-9,14-15H,1H3
InChIKeyBUOKYJJNWJKBRT-UHFFFAOYSA-N
MW357.21 g/mol
LogP2.89
Rot. Bonds2

About 3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione

3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 3848173) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione
PubChem CID3848173
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1ccc(N2C(=O)C3C(C2=O)N3c2ccccc2)c(Br)c1
InChIInChI=1S/C17H13BrN2O2/c1-10-7-8-13(12(18)9-10)20-16(21)14-15(17(20)22)19(14)11-5-3-2-4-6-11/h2-9,14-15H,1H3
InChIKeyBUOKYJJNWJKBRT-UHFFFAOYSA-N
XLogP2.89
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione (CID 3848173) is 3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione is Cc1ccc(N2C(=O)C3C(C2=O)N3c2ccccc2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is BUOKYJJNWJKBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-10-7-8-13(12(18)9-10)20-16(21)14-15(17(20)22)19(14)11-5-3-2-4-6-11/h2-9,14-15H,1H3.
What are the key properties of 3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione?
3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 357.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 3848173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).