(1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C11H11N3O4 — CID 11877830

IUPAC(1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c15-11(16)9-7-4-6(7)5-13(9)10-8(14(17)18)2-1-3-12-10/h1-3,6-7,9H,4-5H2,(H,15,16)/t6-,7-,9+/m1/s1
InChIKeyBIWRJKPISBSCHS-BHNWBGBOSA-N
MW249.23 g/mol
LogP0.90
Rot. Bonds3

About (1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 11877830) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is (1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID11877830
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name(1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c15-11(16)9-7-4-6(7)5-13(9)10-8(14(17)18)2-1-3-12-10/h1-3,6-7,9H,4-5H2,(H,15,16)/t6-,7-,9+/m1/s1
InChIKeyBIWRJKPISBSCHS-BHNWBGBOSA-N
XLogP0.90
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 11877830) is (1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1c1ncccc1[N+](=O)[O-].
What is the InChIKey of (1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is BIWRJKPISBSCHS-BHNWBGBOSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-11(16)9-7-4-6(7)5-13(9)10-8(14(17)18)2-1-3-12-10/h1-3,6-7,9H,4-5H2,(H,15,16)/t6-,7-,9+/m1/s1.
What are the key properties of (1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 11877830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).