2-(3-nitrophenyl)oxolane-2-carboxylic acid

C11H11NO5 — CID 18467884

IUPAC2-(3-nitrophenyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1(c2cccc([N+](=O)[O-])c2)CCCO1
InChIInChI=1S/C11H11NO5/c13-10(14)11(5-2-6-17-11)8-3-1-4-9(7-8)12(15)16/h1,3-4,7H,2,5-6H2,(H,13,14)
InChIKeyRSYZFGGJBXVZAC-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.69
Rot. Bonds3

About 2-(3-nitrophenyl)oxolane-2-carboxylic acid

2-(3-nitrophenyl)oxolane-2-carboxylic acid (PubChem CID 18467884) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-(3-nitrophenyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)oxolane-2-carboxylic acid
PubChem CID18467884
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-(3-nitrophenyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1(c2cccc([N+](=O)[O-])c2)CCCO1
InChIInChI=1S/C11H11NO5/c13-10(14)11(5-2-6-17-11)8-3-1-4-9(7-8)12(15)16/h1,3-4,7H,2,5-6H2,(H,13,14)
InChIKeyRSYZFGGJBXVZAC-UHFFFAOYSA-N
XLogP1.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)oxolane-2-carboxylic acid?
The IUPAC name of 2-(3-nitrophenyl)oxolane-2-carboxylic acid (CID 18467884) is 2-(3-nitrophenyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 2-(3-nitrophenyl)oxolane-2-carboxylic acid?
The canonical SMILES for 2-(3-nitrophenyl)oxolane-2-carboxylic acid is O=C(O)C1(c2cccc([N+](=O)[O-])c2)CCCO1.
What is the InChIKey of 2-(3-nitrophenyl)oxolane-2-carboxylic acid?
The InChIKey is RSYZFGGJBXVZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c13-10(14)11(5-2-6-17-11)8-3-1-4-9(7-8)12(15)16/h1,3-4,7H,2,5-6H2,(H,13,14).
What are the key properties of 2-(3-nitrophenyl)oxolane-2-carboxylic acid?
2-(3-nitrophenyl)oxolane-2-carboxylic acid has a molecular weight of 237.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 18467884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).