5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid

C11H11N3O2 — CID 58137587

IUPAC5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid
SMILES[C-]#[N+]c1ccc(C(=O)O)nc1N1CCCC1
InChIInChI=1S/C11H11N3O2/c1-12-8-4-5-9(11(15)16)13-10(8)14-6-2-3-7-14/h4-5H,2-3,6-7H2,(H,15,16)
InChIKeyGHWLCCXWTPGIQN-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.93
Rot. Bonds2

About 5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid

5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid (PubChem CID 58137587) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid
PubChem CID58137587
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid
SMILES[C-]#[N+]c1ccc(C(=O)O)nc1N1CCCC1
InChIInChI=1S/C11H11N3O2/c1-12-8-4-5-9(11(15)16)13-10(8)14-6-2-3-7-14/h4-5H,2-3,6-7H2,(H,15,16)
InChIKeyGHWLCCXWTPGIQN-UHFFFAOYSA-N
XLogP1.93
TPSA57.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid?
The IUPAC name of 5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid (CID 58137587) is 5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid?
The canonical SMILES for 5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid is [C-]#[N+]c1ccc(C(=O)O)nc1N1CCCC1.
What is the InChIKey of 5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid?
The InChIKey is GHWLCCXWTPGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-12-8-4-5-9(11(15)16)13-10(8)14-6-2-3-7-14/h4-5H,2-3,6-7H2,(H,15,16).
What are the key properties of 5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid?
5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-6-pyrrolidin-1-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 58137587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).