3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid

C11H9ClN2O3 — CID 117263812

IUPAC3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid
SMILESO=C(O)CCn1cnc2cccc(Cl)c2c1=O
InChIInChI=1S/C11H9ClN2O3/c12-7-2-1-3-8-10(7)11(17)14(6-13-8)5-4-9(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKeyNOWDPIXLPPPFGM-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.52
Rot. Bonds3

About 3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid

3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid (PubChem CID 117263812) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid
PubChem CID117263812
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid
SMILESO=C(O)CCn1cnc2cccc(Cl)c2c1=O
InChIInChI=1S/C11H9ClN2O3/c12-7-2-1-3-8-10(7)11(17)14(6-13-8)5-4-9(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKeyNOWDPIXLPPPFGM-UHFFFAOYSA-N
XLogP1.52
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid (CID 117263812) is 3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid is O=C(O)CCn1cnc2cccc(Cl)c2c1=O.
What is the InChIKey of 3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid?
The InChIKey is NOWDPIXLPPPFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c12-7-2-1-3-8-10(7)11(17)14(6-13-8)5-4-9(15)16/h1-3,6H,4-5H2,(H,15,16).
What are the key properties of 3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid?
3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid has a molecular weight of 252.66 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid is sourced from PubChem (CID 117263812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).