(2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate

C11H12N4O9 — CID 139059910

IUPAC(2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate
SMILESO=C(O)[C@H]1CCC[NH2+]1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C5H9NO2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-5(8)4-2-1-3-6-4/h1-2,10H;4,6H,1-3H2,(H,7,8)/t;4-/m.1/s1
InChIKeyURLYMVAPXRVBNL-FZSMXKCYSA-N
MW344.24 g/mol
LogP-0.72
Rot. Bonds4

About (2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate

(2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate (PubChem CID 139059910) has the molecular formula C11H12N4O9 and a molecular weight of 344.24 g/mol. Its IUPAC name is (2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate.

Molecular Properties

Compound Name(2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate
PubChem CID139059910
Molecular FormulaC11H12N4O9
Molecular Weight344.24 g/mol
Exact Mass344.06
IUPAC Name(2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate
SMILESO=C(O)[C@H]1CCC[NH2+]1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C5H9NO2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-5(8)4-2-1-3-6-4/h1-2,10H;4,6H,1-3H2,(H,7,8)/t;4-/m.1/s1
InChIKeyURLYMVAPXRVBNL-FZSMXKCYSA-N
XLogP-0.72
TPSA206.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate?
The IUPAC name of (2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate (CID 139059910) is (2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate.
What is the SMILES notation for (2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate?
The canonical SMILES for (2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate is O=C(O)[C@H]1CCC[NH2+]1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate?
The InChIKey is URLYMVAPXRVBNL-FZSMXKCYSA-N. The full InChI is InChI=1S/C6H3N3O7.C5H9NO2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-5(8)4-2-1-3-6-4/h1-2,10H;4,6H,1-3H2,(H,7,8)/t;4-/m.1/s1.
What are the key properties of (2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate?
(2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate has a molecular weight of 344.24 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-pyrrolidin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate is sourced from PubChem (CID 139059910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).