7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C13H8ClN3O3 — CID 136623259

IUPAC7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(=O)[nH]cnc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClN3O3/c14-7-1-3-8(4-2-7)17-10(13(19)20)5-9-11(17)15-6-16-12(9)18/h1-6H,(H,19,20)(H,15,16,18)
InChIKeyJVTMTYPLVTUUFY-UHFFFAOYSA-N
MW289.68 g/mol
LogP2.07
Rot. Bonds2

About 7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 136623259) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID136623259
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Name7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(=O)[nH]cnc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClN3O3/c14-7-1-3-8(4-2-7)17-10(13(19)20)5-9-11(17)15-6-16-12(9)18/h1-6H,(H,19,20)(H,15,16,18)
InChIKeyJVTMTYPLVTUUFY-UHFFFAOYSA-N
XLogP2.07
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 136623259) is 7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2c(=O)[nH]cnc2n1-c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is JVTMTYPLVTUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c14-7-1-3-8(4-2-7)17-10(13(19)20)5-9-11(17)15-6-16-12(9)18/h1-6H,(H,19,20)(H,15,16,18).
What are the key properties of 7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 289.68 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 136623259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).