2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid

C12H8N2O4 — CID 4962437

IUPAC2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid
SMILESO=C(O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C12H8N2O4/c15-9(16)5-14-6-13-10-7-3-1-2-4-8(7)18-11(10)12(14)17/h1-4,6H,5H2,(H,15,16)
InChIKeyCCLZWLMZZHIGPX-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.23
Rot. Bonds2

About 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid

2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid (PubChem CID 4962437) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid
PubChem CID4962437
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid
SMILESO=C(O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C12H8N2O4/c15-9(16)5-14-6-13-10-7-3-1-2-4-8(7)18-11(10)12(14)17/h1-4,6H,5H2,(H,15,16)
InChIKeyCCLZWLMZZHIGPX-UHFFFAOYSA-N
XLogP1.23
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid?
The IUPAC name of 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid (CID 4962437) is 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid is O=C(O)Cn1cnc2c(oc3ccccc32)c1=O.
What is the InChIKey of 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid?
The InChIKey is CCLZWLMZZHIGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c15-9(16)5-14-6-13-10-7-3-1-2-4-8(7)18-11(10)12(14)17/h1-4,6H,5H2,(H,15,16).
What are the key properties of 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid?
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid has a molecular weight of 244.21 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid is sourced from PubChem (CID 4962437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).