4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

C16H11BrN4O2 — CID 3780614

IUPAC4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESN#CC12CC(O)(NC1=O)C(Br)C(c1ccccc1)C2(C#N)C#N
InChIInChI=1S/C16H11BrN4O2/c17-12-11(10-4-2-1-3-5-10)15(8-19,9-20)14(7-18)6-16(12,23)21-13(14)22/h1-5,11-12,23H,6H2,(H,21,22)
InChIKeyRZIYULXBHNHLCK-UHFFFAOYSA-N
MW371.19 g/mol
LogP1.30
Rot. Bonds1

About 4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 3780614) has the molecular formula C16H11BrN4O2 and a molecular weight of 371.19 g/mol. Its IUPAC name is 4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID3780614
Molecular FormulaC16H11BrN4O2
Molecular Weight371.19 g/mol
Exact Mass370.01
IUPAC Name4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESN#CC12CC(O)(NC1=O)C(Br)C(c1ccccc1)C2(C#N)C#N
InChIInChI=1S/C16H11BrN4O2/c17-12-11(10-4-2-1-3-5-10)15(8-19,9-20)14(7-18)6-16(12,23)21-13(14)22/h1-5,11-12,23H,6H2,(H,21,22)
InChIKeyRZIYULXBHNHLCK-UHFFFAOYSA-N
XLogP1.30
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of 4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 3780614) is 4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for 4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for 4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is N#CC12CC(O)(NC1=O)C(Br)C(c1ccccc1)C2(C#N)C#N.
What is the InChIKey of 4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is RZIYULXBHNHLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O2/c17-12-11(10-4-2-1-3-5-10)15(8-19,9-20)14(7-18)6-16(12,23)21-13(14)22/h1-5,11-12,23H,6H2,(H,21,22).
What are the key properties of 4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile has a molecular weight of 371.19 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 3780614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).