4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid

C12H12N2O4 — CID 170988479

IUPAC4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid
SMILESO=C(O)CCCn1cnc2c(O)cccc2c1=O
InChIInChI=1S/C12H12N2O4/c15-9-4-1-3-8-11(9)13-7-14(12(8)18)6-2-5-10(16)17/h1,3-4,7,15H,2,5-6H2,(H,16,17)
InChIKeyTWUNOMBAKMHVBN-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.97
Rot. Bonds4

About 4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid

4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid (PubChem CID 170988479) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid
PubChem CID170988479
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid
SMILESO=C(O)CCCn1cnc2c(O)cccc2c1=O
InChIInChI=1S/C12H12N2O4/c15-9-4-1-3-8-11(9)13-7-14(12(8)18)6-2-5-10(16)17/h1,3-4,7,15H,2,5-6H2,(H,16,17)
InChIKeyTWUNOMBAKMHVBN-UHFFFAOYSA-N
XLogP0.97
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid?
The IUPAC name of 4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid (CID 170988479) is 4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid.
What is the SMILES notation for 4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid?
The canonical SMILES for 4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid is O=C(O)CCCn1cnc2c(O)cccc2c1=O.
What is the InChIKey of 4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid?
The InChIKey is TWUNOMBAKMHVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-9-4-1-3-8-11(9)13-7-14(12(8)18)6-2-5-10(16)17/h1,3-4,7,15H,2,5-6H2,(H,16,17).
What are the key properties of 4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid?
4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-hydroxy-4-oxoquinazolin-3-yl)butanoic acid is sourced from PubChem (CID 170988479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).