3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid

C15H11N3O3 — CID 16641551

IUPAC3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid
SMILESNc1ccc2ncn(-c3cccc(C(=O)O)c3)c(=O)c2c1
InChIInChI=1S/C15H11N3O3/c16-10-4-5-13-12(7-10)14(19)18(8-17-13)11-3-1-2-9(6-11)15(20)21/h1-8H,16H2,(H,20,21)
InChIKeyXEXLHHIZCRYYFL-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.67
Rot. Bonds2

About 3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid

3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid (PubChem CID 16641551) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid
PubChem CID16641551
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid
SMILESNc1ccc2ncn(-c3cccc(C(=O)O)c3)c(=O)c2c1
InChIInChI=1S/C15H11N3O3/c16-10-4-5-13-12(7-10)14(19)18(8-17-13)11-3-1-2-9(6-11)15(20)21/h1-8H,16H2,(H,20,21)
InChIKeyXEXLHHIZCRYYFL-UHFFFAOYSA-N
XLogP1.67
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid?
The IUPAC name of 3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid (CID 16641551) is 3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid.
What is the SMILES notation for 3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid?
The canonical SMILES for 3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid is Nc1ccc2ncn(-c3cccc(C(=O)O)c3)c(=O)c2c1.
What is the InChIKey of 3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid?
The InChIKey is XEXLHHIZCRYYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-10-4-5-13-12(7-10)14(19)18(8-17-13)11-3-1-2-9(6-11)15(20)21/h1-8H,16H2,(H,20,21).
What are the key properties of 3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid?
3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-4-oxoquinazolin-3-yl)benzoic acid is sourced from PubChem (CID 16641551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).