4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid

C16H12N2O3 — CID 919994

IUPAC4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12N2O3/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(7-9-12)16(20)21/h2-9H,1H3,(H,20,21)
InChIKeyKZZXWFMSTZOYOO-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.39
Rot. Bonds2

About 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid

4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid (PubChem CID 919994) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid
PubChem CID919994
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12N2O3/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(7-9-12)16(20)21/h2-9H,1H3,(H,20,21)
InChIKeyKZZXWFMSTZOYOO-UHFFFAOYSA-N
XLogP2.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid?
The IUPAC name of 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid (CID 919994) is 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid.
What is the SMILES notation for 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid?
The canonical SMILES for 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid is Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid?
The InChIKey is KZZXWFMSTZOYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(7-9-12)16(20)21/h2-9H,1H3,(H,20,21).
What are the key properties of 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid?
4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid is sourced from PubChem (CID 919994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).