6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid

C13H7ClN2O3 — CID 71282720

IUPAC6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)c3occc3c2)ncn1
InChIInChI=1S/C13H7ClN2O3/c14-9-4-8(3-7-1-2-19-12(7)9)10-5-11(13(17)18)16-6-15-10/h1-6H,(H,17,18)
InChIKeyHTYJPHFKERETNU-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.24
Rot. Bonds2

About 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid

6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid (PubChem CID 71282720) has the molecular formula C13H7ClN2O3 and a molecular weight of 274.66 g/mol. Its IUPAC name is 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid
PubChem CID71282720
Molecular FormulaC13H7ClN2O3
Molecular Weight274.66 g/mol
Exact Mass274.01
IUPAC Name6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)c3occc3c2)ncn1
InChIInChI=1S/C13H7ClN2O3/c14-9-4-8(3-7-1-2-19-12(7)9)10-5-11(13(17)18)16-6-15-10/h1-6H,(H,17,18)
InChIKeyHTYJPHFKERETNU-UHFFFAOYSA-N
XLogP3.24
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid (CID 71282720) is 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2cc(Cl)c3occc3c2)ncn1.
What is the InChIKey of 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid?
The InChIKey is HTYJPHFKERETNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3/c14-9-4-8(3-7-1-2-19-12(7)9)10-5-11(13(17)18)16-6-15-10/h1-6H,(H,17,18).
What are the key properties of 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid?
6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid has a molecular weight of 274.66 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1-benzofuran-5-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71282720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).