1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H10N2O4 — CID 168691672

IUPAC1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(O)c(N2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C12H10N2O4/c13-5-7-1-2-10(15)9(3-7)14-6-8(12(17)18)4-11(14)16/h1-3,8,15H,4,6H2,(H,17,18)
InChIKeyHEDWQPCCSXXPDI-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.70
Rot. Bonds2

About 1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691672) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691672
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(O)c(N2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C12H10N2O4/c13-5-7-1-2-10(15)9(3-7)14-6-8(12(17)18)4-11(14)16/h1-3,8,15H,4,6H2,(H,17,18)
InChIKeyHEDWQPCCSXXPDI-UHFFFAOYSA-N
XLogP0.70
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
(3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076258
1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 114002446
(3R)-1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076266
2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid
CID 168700713
N-(4-cyanophenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46404023
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55330205
(3S)-N-(4-cyanophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351650
1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717724
1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691853

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691672) is 1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is N#Cc1ccc(O)c(N2CC(C(=O)O)CC2=O)c1.
What is the InChIKey of 1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HEDWQPCCSXXPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-5-7-1-2-10(15)9(3-7)14-6-8(12(17)18)4-11(14)16/h1-3,8,15H,4,6H2,(H,17,18).
What are the key properties of 1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).