5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

C12H10ClNO5 — CID 168689651

IUPAC5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2CC(Cl)CC2=O)c1
InChIInChI=1S/C12H10ClNO5/c13-8-4-10(15)14(5-8)9-2-6(11(16)17)1-7(3-9)12(18)19/h1-3,8H,4-5H2,(H,16,17)(H,18,19)
InChIKeyZQFFSWVHQDCRRL-UHFFFAOYSA-N
MW283.67 g/mol
LogP1.43
Rot. Bonds3

About 5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 168689651) has the molecular formula C12H10ClNO5 and a molecular weight of 283.67 g/mol. Its IUPAC name is 5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID168689651
Molecular FormulaC12H10ClNO5
Molecular Weight283.67 g/mol
Exact Mass283.02
IUPAC Name5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2CC(Cl)CC2=O)c1
InChIInChI=1S/C12H10ClNO5/c13-8-4-10(15)14(5-8)9-2-6(11(16)17)1-7(3-9)12(18)19/h1-3,8H,4-5H2,(H,16,17)(H,18,19)
InChIKeyZQFFSWVHQDCRRL-UHFFFAOYSA-N
XLogP1.43
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168686322
1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one
CID 168689664
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168504244
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689837
3-nitro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168710412
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (CID 168689651) is 5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2CC(Cl)CC2=O)c1.
What is the InChIKey of 5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is ZQFFSWVHQDCRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO5/c13-8-4-10(15)14(5-8)9-2-6(11(16)17)1-7(3-9)12(18)19/h1-3,8H,4-5H2,(H,16,17)(H,18,19).
What are the key properties of 5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 283.67 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 168689651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).