5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid

C12H11ClN2O3 — CID 82133912

IUPAC5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCc1ccc(Cl)cc1N1C(=O)CC(C(=O)O)=C1N
InChIInChI=1S/C12H11ClN2O3/c1-6-2-3-7(13)4-9(6)15-10(16)5-8(11(15)14)12(17)18/h2-4H,5,14H2,1H3,(H,17,18)
InChIKeyMDUOBEPDAZAHLA-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.64
Rot. Bonds2

About 5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid

5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid (PubChem CID 82133912) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid
PubChem CID82133912
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCc1ccc(Cl)cc1N1C(=O)CC(C(=O)O)=C1N
InChIInChI=1S/C12H11ClN2O3/c1-6-2-3-7(13)4-9(6)15-10(16)5-8(11(15)14)12(17)18/h2-4H,5,14H2,1H3,(H,17,18)
InChIKeyMDUOBEPDAZAHLA-UHFFFAOYSA-N
XLogP1.64
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methylphenyl)pyrrolidine-2,4-dione
CID 79516418
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334
ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075793
1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid
CID 82362498
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-(5-chloro-2-methylphenyl)-4-methylpiperazine-2,5-dione
CID 117026330
(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98204395
5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid
CID 172551528
1-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110570533
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
1-(5-chloro-2-methylphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113187589
1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
CID 82080534

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid (CID 82133912) is 5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid is Cc1ccc(Cl)cc1N1C(=O)CC(C(=O)O)=C1N.
What is the InChIKey of 5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The InChIKey is MDUOBEPDAZAHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-6-2-3-7(13)4-9(6)15-10(16)5-8(11(15)14)12(17)18/h2-4H,5,14H2,1H3,(H,17,18).
What are the key properties of 5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 82133912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).