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

C16H11BrN4O2 — CID 98342007

IUPAC(1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2)[C@@H](Br)[C@]2(O)C[C@@]1(C#N)C(=O)N2
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)/t11-,12+,14+,16+/m0/s1
InChIKeyRZIYULXBHNHLCK-KLZCAUPSSA-N
MW371.19 g/mol
LogP1.30
Rot. Bonds1

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

(1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 98342007) has the molecular formula C16H11BrN4O2 and a molecular weight of 371.19 g/mol. Its IUPAC name is (1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name(1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID98342007
Molecular FormulaC16H11BrN4O2
Molecular Weight371.19 g/mol
Exact Mass370.01
IUPAC Name(1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2)[C@@H](Br)[C@]2(O)C[C@@]1(C#N)C(=O)N2
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)/t11-,12+,14+,16+/m0/s1
InChIKeyRZIYULXBHNHLCK-KLZCAUPSSA-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 (1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of (1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 98342007) is (1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for (1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for (1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is N#CC1(C#N)[C@@H](c2ccccc2)[C@@H](Br)[C@]2(O)C[C@@]1(C#N)C(=O)N2.
What is the InChIKey of (1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is RZIYULXBHNHLCK-KLZCAUPSSA-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)/t11-,12+,14+,16+/m0/s1.
What are the key properties of (1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
(1R,3R,4R,5R)-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 (1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 98342007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).