1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H9BrN2O3 — CID 114002446

IUPAC1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(Br)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H9BrN2O3/c13-9-2-1-7(5-14)10(4-9)15-6-8(12(17)18)3-11(15)16/h1-2,4,8H,3,6H2,(H,17,18)
InChIKeyRQLUSFZJZMPPGT-UHFFFAOYSA-N
MW309.12 g/mol
LogP1.76
Rot. Bonds2

About 1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 114002446) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID114002446
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(Br)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H9BrN2O3/c13-9-2-1-7(5-14)10(4-9)15-6-8(12(17)18)3-11(15)16/h1-2,4,8H,3,6H2,(H,17,18)
InChIKeyRQLUSFZJZMPPGT-UHFFFAOYSA-N
XLogP1.76
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 107801564
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
1-(2-amino-4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691824
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691672
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile
CID 168688079
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 114901547
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 81262940
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 114002446) is 1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid is N#Cc1ccc(Br)cc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RQLUSFZJZMPPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c13-9-2-1-7(5-14)10(4-9)15-6-8(12(17)18)3-11(15)16/h1-2,4,8H,3,6H2,(H,17,18).
What are the key properties of 1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 309.12 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114002446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).