2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid

C12H11N3O3 — CID 168700713

IUPAC2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid
SMILESN#Cc1ccc(N2CC(N)CC2=O)c(C(=O)O)c1
InChIInChI=1S/C12H11N3O3/c13-5-7-1-2-10(9(3-7)12(17)18)15-6-8(14)4-11(15)16/h1-3,8H,4,6,14H2,(H,17,18)
InChIKeyIQFPLPPSYXHAIF-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.32
Rot. Bonds2

About 2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid

2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid (PubChem CID 168700713) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid.

Molecular Properties

Compound Name2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid
PubChem CID168700713
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid
SMILESN#Cc1ccc(N2CC(N)CC2=O)c(C(=O)O)c1
InChIInChI=1S/C12H11N3O3/c13-5-7-1-2-10(9(3-7)12(17)18)15-6-8(14)4-11(15)16/h1-3,8H,4,6,14H2,(H,17,18)
InChIKeyIQFPLPPSYXHAIF-UHFFFAOYSA-N
XLogP0.32
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-amino-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168700498
4-(4-amino-2-oxopyrrolidin-1-yl)-3,5-dichlorobenzonitrile
CID 168700407
3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168663652
methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168699432
2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168700387
1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691672
4-(4-amino-2-oxopyrrolidin-1-yl)-6-chloropyridine-3-carboxylic acid
CID 168701054
4-(4-amino-2-oxopyrrolidin-1-yl)-2-chlorobenzoic acid
CID 168700589
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
CID 168660799
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168669889
3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700763

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid?
The IUPAC name of 2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid (CID 168700713) is 2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid.
What is the SMILES notation for 2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid?
The canonical SMILES for 2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid is N#Cc1ccc(N2CC(N)CC2=O)c(C(=O)O)c1.
What is the InChIKey of 2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid?
The InChIKey is IQFPLPPSYXHAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c13-5-7-1-2-10(9(3-7)12(17)18)15-6-8(14)4-11(15)16/h1-3,8H,4,6,14H2,(H,17,18).
What are the key properties of 2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid?
2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid has a molecular weight of 245.24 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid is sourced from PubChem (CID 168700713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).