5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C14H10N2O5 — CID 65293989

IUPAC5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cn3ccc(=O)[nH]c3=O)ccc2o1
InChIInChI=1S/C14H10N2O5/c17-12-3-4-16(14(20)15-12)7-8-1-2-10-9(5-8)6-11(21-10)13(18)19/h1-6H,7H2,(H,18,19)(H,15,17,20)
InChIKeyBUMLLPGGKTWDFR-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.03
Rot. Bonds3

About 5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65293989) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is 5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID65293989
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cn3ccc(=O)[nH]c3=O)ccc2o1
InChIInChI=1S/C14H10N2O5/c17-12-3-4-16(14(20)15-12)7-8-1-2-10-9(5-8)6-11(21-10)13(18)19/h1-6H,7H2,(H,18,19)(H,15,17,20)
InChIKeyBUMLLPGGKTWDFR-UHFFFAOYSA-N
XLogP1.03
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 65293989) is 5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(Cn3ccc(=O)[nH]c3=O)ccc2o1.
What is the InChIKey of 5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is BUMLLPGGKTWDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-12-3-4-16(14(20)15-12)7-8-1-2-10-9(5-8)6-11(21-10)13(18)19/h1-6H,7H2,(H,18,19)(H,15,17,20).
What are the key properties of 5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 286.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65293989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).