3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C14H10N2O4 — CID 28943249

IUPAC3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1cccnc1=O
InChIInChI=1S/C14H10N2O4/c17-13(18)12-10(8-16-7-3-6-15-14(16)19)9-4-1-2-5-11(9)20-12/h1-7H,8H2,(H,17,18)
InChIKeySIWKCIHHRUGSSX-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.74
Rot. Bonds3

About 3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 28943249) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID28943249
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1cccnc1=O
InChIInChI=1S/C14H10N2O4/c17-13(18)12-10(8-16-7-3-6-15-14(16)19)9-4-1-2-5-11(9)20-12/h1-7H,8H2,(H,17,18)
InChIKeySIWKCIHHRUGSSX-UHFFFAOYSA-N
XLogP1.74
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 28943249) is 3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1Cn1cccnc1=O.
What is the InChIKey of 3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is SIWKCIHHRUGSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-13(18)12-10(8-16-7-3-6-15-14(16)19)9-4-1-2-5-11(9)20-12/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 270.24 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 28943249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).