5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid

C12H12ClNO4 — CID 89155089

IUPAC5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid
SMILESCC1(c2cc(Cl)ccc2N)OC(C(=O)O)CC1=O
InChIInChI=1S/C12H12ClNO4/c1-12(7-4-6(13)2-3-8(7)14)10(15)5-9(18-12)11(16)17/h2-4,9H,5,14H2,1H3,(H,16,17)
InChIKeyQZRGOJQSIKKVEH-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.58
Rot. Bonds2

About 5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid

5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid (PubChem CID 89155089) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid
PubChem CID89155089
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid
SMILESCC1(c2cc(Cl)ccc2N)OC(C(=O)O)CC1=O
InChIInChI=1S/C12H12ClNO4/c1-12(7-4-6(13)2-3-8(7)14)10(15)5-9(18-12)11(16)17/h2-4,9H,5,14H2,1H3,(H,16,17)
InChIKeyQZRGOJQSIKKVEH-UHFFFAOYSA-N
XLogP1.58
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid?
The IUPAC name of 5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid (CID 89155089) is 5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid.
What is the SMILES notation for 5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid?
The canonical SMILES for 5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid is CC1(c2cc(Cl)ccc2N)OC(C(=O)O)CC1=O.
What is the InChIKey of 5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid?
The InChIKey is QZRGOJQSIKKVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-12(7-4-6(13)2-3-8(7)14)10(15)5-9(18-12)11(16)17/h2-4,9H,5,14H2,1H3,(H,16,17).
What are the key properties of 5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid?
5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 89155089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).