1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid

C11H10ClNO3 — CID 4122939

IUPAC1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C11H10ClNO3/c12-7-2-1-3-8(6-7)13-5-4-9(10(13)14)11(15)16/h1-3,6,9H,4-5H2,(H,15,16)
InChIKeyKDULWPXRFVQNQN-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.78
Rot. Bonds2

About 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 4122939) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID4122939
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C11H10ClNO3/c12-7-2-1-3-8(6-7)13-5-4-9(10(13)14)11(15)16/h1-3,6,9H,4-5H2,(H,15,16)
InChIKeyKDULWPXRFVQNQN-UHFFFAOYSA-N
XLogP1.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 4122939) is 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KDULWPXRFVQNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c12-7-2-1-3-8(6-7)13-5-4-9(10(13)14)11(15)16/h1-3,6,9H,4-5H2,(H,15,16).
What are the key properties of 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 239.66 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 4122939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).