3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid

C11H9FN2O3 — CID 105497441

IUPAC3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c(=O)nc2c(F)cccc12
InChIInChI=1S/C11H9FN2O3/c12-7-3-1-2-6-8(4-5-9(15)16)13-11(17)14-10(6)7/h1-3H,4-5H2,(H,15,16)(H,13,14,17)
InChIKeyLGRUCZQTBVDOGB-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.08
Rot. Bonds3

About 3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid

3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid (PubChem CID 105497441) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
PubChem CID105497441
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c(=O)nc2c(F)cccc12
InChIInChI=1S/C11H9FN2O3/c12-7-3-1-2-6-8(4-5-9(15)16)13-11(17)14-10(6)7/h1-3H,4-5H2,(H,15,16)(H,13,14,17)
InChIKeyLGRUCZQTBVDOGB-UHFFFAOYSA-N
XLogP1.08
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid?
The IUPAC name of 3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid (CID 105497441) is 3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid.
What is the SMILES notation for 3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid?
The canonical SMILES for 3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid is O=C(O)CCc1[nH]c(=O)nc2c(F)cccc12.
What is the InChIKey of 3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid?
The InChIKey is LGRUCZQTBVDOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c12-7-3-1-2-6-8(4-5-9(15)16)13-11(17)14-10(6)7/h1-3H,4-5H2,(H,15,16)(H,13,14,17).
What are the key properties of 3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid?
3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid has a molecular weight of 236.20 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid is sourced from PubChem (CID 105497441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).