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

C11H9FN2O3 — CID 105497440

IUPAC2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
SMILESCC(C(=O)O)c1[nH]c(=O)nc2c(F)cccc12
InChIInChI=1S/C11H9FN2O3/c1-5(10(15)16)8-6-3-2-4-7(12)9(6)14-11(17)13-8/h2-5H,1H3,(H,15,16)(H,13,14,17)
InChIKeyRFMFGGWXLYVPCH-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.25
Rot. Bonds2

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

2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid (PubChem CID 105497440) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
PubChem CID105497440
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
SMILESCC(C(=O)O)c1[nH]c(=O)nc2c(F)cccc12
InChIInChI=1S/C11H9FN2O3/c1-5(10(15)16)8-6-3-2-4-7(12)9(6)14-11(17)13-8/h2-5H,1H3,(H,15,16)(H,13,14,17)
InChIKeyRFMFGGWXLYVPCH-UHFFFAOYSA-N
XLogP1.25
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)acetic acid
CID 105478811
2-(7-fluoro-2-oxo-3H-quinazolin-4-yl)acetic acid
CID 105478812
2-(6-fluoro-2-oxo-3H-quinazolin-4-yl)acetic acid
CID 105478813
3-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
CID 105497441
2-(7-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
CID 105497442
3-(7-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
CID 105497443
2-(6-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
CID 105497444
3-(6-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid
CID 105497445
2-[2-oxo-8-(trifluoromethyl)-3H-quinazolin-4-yl]acetic acid
CID 105519178
2-[2-oxo-7-(trifluoromethyl)-3H-quinazolin-4-yl]acetic acid
CID 105519179
2-[2-oxo-6-(trifluoromethyl)-3H-quinazolin-4-yl]acetic acid
CID 105519180
2-[2-oxo-8-(trifluoromethyl)-3H-quinazolin-4-yl]propanoic acid
CID 105524827

Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid?
The IUPAC name of 2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid (CID 105497440) is 2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid.
What is the SMILES notation for 2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid?
The canonical SMILES for 2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid is CC(C(=O)O)c1[nH]c(=O)nc2c(F)cccc12.
What is the InChIKey of 2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid?
The InChIKey is RFMFGGWXLYVPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-5(10(15)16)8-6-3-2-4-7(12)9(6)14-11(17)13-8/h2-5H,1H3,(H,15,16)(H,13,14,17).
What are the key properties of 2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid?
2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid has a molecular weight of 236.20 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-2-oxo-3H-quinazolin-4-yl)propanoic acid is sourced from PubChem (CID 105497440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).