3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine

C9H11N3O — CID 12613538

IUPAC3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine
SMILESO=NN1CCC[C@H]1c1cccnc1
InChIInChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1
InChIKeyXKABJYQDMJTNGQ-VIFPVBQESA-N
MW177.21 g/mol
LogP1.90
Rot. Bonds2

About 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine

3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine (PubChem CID 12613538) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine
PubChem CID12613538
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine
SMILESO=NN1CCC[C@H]1c1cccnc1
InChIInChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1
InChIKeyXKABJYQDMJTNGQ-VIFPVBQESA-N
XLogP1.90
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine?
The IUPAC name of 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine (CID 12613538) is 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine.
What is the SMILES notation for 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine?
The canonical SMILES for 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine is O=NN1CCC[C@H]1c1cccnc1.
What is the InChIKey of 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine?
The InChIKey is XKABJYQDMJTNGQ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1.
What are the key properties of 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine?
3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine has a molecular weight of 177.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine is sourced from PubChem (CID 12613538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).