(1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C11H12BrN3O — CID 126653838

IUPAC(1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(Nc1cccc(Br)n1)[C@H]1NC[C@H]2C[C@H]21
InChIInChI=1S/C11H12BrN3O/c12-8-2-1-3-9(14-8)15-11(16)10-7-4-6(7)5-13-10/h1-3,6-7,10,13H,4-5H2,(H,14,15,16)/t6-,7-,10+/m1/s1
InChIKeyOWRMVCFOHXVPJR-XSSZXYGBSA-N
MW282.14 g/mol
LogP1.39
Rot. Bonds2

About (1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 126653838) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is (1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID126653838
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name(1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(Nc1cccc(Br)n1)[C@H]1NC[C@H]2C[C@H]21
InChIInChI=1S/C11H12BrN3O/c12-8-2-1-3-9(14-8)15-11(16)10-7-4-6(7)5-13-10/h1-3,6-7,10,13H,4-5H2,(H,14,15,16)/t6-,7-,10+/m1/s1
InChIKeyOWRMVCFOHXVPJR-XSSZXYGBSA-N
XLogP1.39
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 126653838) is (1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is O=C(Nc1cccc(Br)n1)[C@H]1NC[C@H]2C[C@H]21.
What is the InChIKey of (1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is OWRMVCFOHXVPJR-XSSZXYGBSA-N. The full InChI is InChI=1S/C11H12BrN3O/c12-8-2-1-3-9(14-8)15-11(16)10-7-4-6(7)5-13-10/h1-3,6-7,10,13H,4-5H2,(H,14,15,16)/t6-,7-,10+/m1/s1.
What are the key properties of (1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 282.14 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 126653838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).