3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid

C15H9ClN2O4 — CID 16774187

IUPAC3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c2c1
InChIInChI=1S/C15H9ClN2O4/c16-9-2-1-3-10(7-9)18-13(19)11-5-4-8(14(20)21)6-12(11)17-15(18)22/h1-7H,(H,17,22)(H,20,21)
InChIKeyKQAPWDPUWNKAQD-UHFFFAOYSA-N
MW316.70 g/mol
LogP2.03
Rot. Bonds2

About 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid

3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid (PubChem CID 16774187) has the molecular formula C15H9ClN2O4 and a molecular weight of 316.70 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
PubChem CID16774187
Molecular FormulaC15H9ClN2O4
Molecular Weight316.70 g/mol
Exact Mass316.03
IUPAC Name3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c2c1
InChIInChI=1S/C15H9ClN2O4/c16-9-2-1-3-10(7-9)18-13(19)11-5-4-8(14(20)21)6-12(11)17-15(18)22/h1-7H,(H,17,22)(H,20,21)
InChIKeyKQAPWDPUWNKAQD-UHFFFAOYSA-N
XLogP2.03
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid (CID 16774187) is 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(=O)n(-c3cccc(Cl)c3)c(=O)[nH]c2c1.
What is the InChIKey of 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
The InChIKey is KQAPWDPUWNKAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4/c16-9-2-1-3-10(7-9)18-13(19)11-5-4-8(14(20)21)6-12(11)17-15(18)22/h1-7H,(H,17,22)(H,20,21).
What are the key properties of 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid?
3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid has a molecular weight of 316.70 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 16774187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).