3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid

C11H12ClNO3 — CID 106702568

IUPAC3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid
SMILESNc1ccc(Cl)cc1C1(C(=O)O)CCOC1
InChIInChI=1S/C11H12ClNO3/c12-7-1-2-9(13)8(5-7)11(10(14)15)3-4-16-6-11/h1-2,5H,3-4,6,13H2,(H,14,15)
InChIKeyMLQBSBNYPBVUIZ-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.66
Rot. Bonds2

About 3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid

3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid (PubChem CID 106702568) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid
PubChem CID106702568
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid
SMILESNc1ccc(Cl)cc1C1(C(=O)O)CCOC1
InChIInChI=1S/C11H12ClNO3/c12-7-1-2-9(13)8(5-7)11(10(14)15)3-4-16-6-11/h1-2,5H,3-4,6,13H2,(H,14,15)
InChIKeyMLQBSBNYPBVUIZ-UHFFFAOYSA-N
XLogP1.66
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid (CID 106702568) is 3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid is Nc1ccc(Cl)cc1C1(C(=O)O)CCOC1.
What is the InChIKey of 3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid?
The InChIKey is MLQBSBNYPBVUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c12-7-1-2-9(13)8(5-7)11(10(14)15)3-4-16-6-11/h1-2,5H,3-4,6,13H2,(H,14,15).
What are the key properties of 3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid?
3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid has a molecular weight of 241.67 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 106702568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).