3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid

C11H10N2O3 — CID 78176866

IUPAC3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid
SMILESO=C(O)CCC1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C11H10N2O3/c14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9/h1-4,7H,5-6H2,(H,14,15)
InChIKeyIQSLJHUQDPCAON-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.97
Rot. Bonds3

About 3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid

3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid (PubChem CID 78176866) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid
PubChem CID78176866
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid
SMILESO=C(O)CCC1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C11H10N2O3/c14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9/h1-4,7H,5-6H2,(H,14,15)
InChIKeyIQSLJHUQDPCAON-UHFFFAOYSA-N
XLogP0.97
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid?
The IUPAC name of 3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid (CID 78176866) is 3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid?
The canonical SMILES for 3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid is O=C(O)CCC1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid?
The InChIKey is IQSLJHUQDPCAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9/h1-4,7H,5-6H2,(H,14,15).
What are the key properties of 3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid?
3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid has a molecular weight of 218.21 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-4aH-quinazolin-2-yl)propanoic acid is sourced from PubChem (CID 78176866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).