(2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid

C9H11N3O5 — CID 125426129

IUPAC(2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)[C@@H]1OCC[C@@H]1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O5/c13-9(14)8-6(1-2-17-8)3-11-4-7(10-5-11)12(15)16/h4-6,8H,1-3H2,(H,13,14)/t6-,8-/m1/s1
InChIKeySTTSHQPFMKLDJM-HTRCEHHLSA-N
MW241.20 g/mol
LogP0.28
Rot. Bonds4

About (2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid

(2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 125426129) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is (2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid
PubChem CID125426129
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name(2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)[C@@H]1OCC[C@@H]1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O5/c13-9(14)8-6(1-2-17-8)3-11-4-7(10-5-11)12(15)16/h4-6,8H,1-3H2,(H,13,14)/t6-,8-/m1/s1
InChIKeySTTSHQPFMKLDJM-HTRCEHHLSA-N
XLogP0.28
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid (CID 125426129) is (2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid is O=C(O)[C@@H]1OCC[C@@H]1Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is STTSHQPFMKLDJM-HTRCEHHLSA-N. The full InChI is InChI=1S/C9H11N3O5/c13-9(14)8-6(1-2-17-8)3-11-4-7(10-5-11)12(15)16/h4-6,8H,1-3H2,(H,13,14)/t6-,8-/m1/s1.
What are the key properties of (2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid?
(2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 241.20 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(4-nitroimidazol-1-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 125426129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).