2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid

C9H9NO6 — CID 79367934

IUPAC2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1CCOC1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H9NO6/c11-9(12)5-3-4-15-8(5)6-1-2-7(16-6)10(13)14/h1-2,5,8H,3-4H2,(H,11,12)
InChIKeyYIGNSPGZVZUBDV-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.35
Rot. Bonds3

About 2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid

2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid (PubChem CID 79367934) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid
PubChem CID79367934
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1CCOC1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H9NO6/c11-9(12)5-3-4-15-8(5)6-1-2-7(16-6)10(13)14/h1-2,5,8H,3-4H2,(H,11,12)
InChIKeyYIGNSPGZVZUBDV-UHFFFAOYSA-N
XLogP1.35
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.35
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 2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid?
The IUPAC name of 2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid (CID 79367934) is 2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid is O=C(O)C1CCOC1c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid?
The InChIKey is YIGNSPGZVZUBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c11-9(12)5-3-4-15-8(5)6-1-2-7(16-6)10(13)14/h1-2,5,8H,3-4H2,(H,11,12).
What are the key properties of 2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid?
2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid has a molecular weight of 227.17 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 79367934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).