1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid

C9H7BrClN3O3 — CID 168691966

IUPAC1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ncc(Br)c(Cl)n2)C1
InChIInChI=1S/C9H7BrClN3O3/c10-5-2-12-9(13-7(5)11)14-3-4(8(16)17)1-6(14)15/h2,4H,1,3H2,(H,16,17)
InChIKeySNBTXCXNPCQOLK-UHFFFAOYSA-N
MW320.53 g/mol
LogP1.33
Rot. Bonds2

About 1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid

1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691966) has the molecular formula C9H7BrClN3O3 and a molecular weight of 320.53 g/mol. Its IUPAC name is 1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691966
Molecular FormulaC9H7BrClN3O3
Molecular Weight320.53 g/mol
Exact Mass318.94
IUPAC Name1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ncc(Br)c(Cl)n2)C1
InChIInChI=1S/C9H7BrClN3O3/c10-5-2-12-9(13-7(5)11)14-3-4(8(16)17)1-6(14)15/h2,4H,1,3H2,(H,16,17)
InChIKeySNBTXCXNPCQOLK-UHFFFAOYSA-N
XLogP1.33
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.53
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691970
[1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677345
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692144
1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 81262940
1-(3-chloro-5-iodo-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691565
1-(3-amino-5-bromo-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692100
5-bromo-2-(4-carboxy-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168691534
5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid
CID 168691533
5-oxo-1-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 82672144
1-(5-chloropyrimidin-2-yl)-4-hydroxypyrrolidin-2-one
CID 168703639
(3R)-5-oxo-1-pyrazin-2-ylpyrrolidine-3-carboxylic acid
CID 28875657
1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711777

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691966) is 1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ncc(Br)c(Cl)n2)C1.
What is the InChIKey of 1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is SNBTXCXNPCQOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3O3/c10-5-2-12-9(13-7(5)11)14-3-4(8(16)17)1-6(14)15/h2,4H,1,3H2,(H,16,17).
What are the key properties of 1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 320.53 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).