2,4-dioxo-1-propylquinazoline-7-sulfonic acid

C11H12N2O5S — CID 22642133

IUPAC2,4-dioxo-1-propylquinazoline-7-sulfonic acid
SMILESCCCn1c(=O)[nH]c(=O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C11H12N2O5S/c1-2-5-13-9-6-7(19(16,17)18)3-4-8(9)10(14)12-11(13)15/h3-4,6H,2,5H2,1H3,(H,12,14,15)(H,16,17,18)
InChIKeyGEBRZRMGIIJICN-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.35
Rot. Bonds3

About 2,4-dioxo-1-propylquinazoline-7-sulfonic acid

2,4-dioxo-1-propylquinazoline-7-sulfonic acid (PubChem CID 22642133) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2,4-dioxo-1-propylquinazoline-7-sulfonic acid.

Molecular Properties

Compound Name2,4-dioxo-1-propylquinazoline-7-sulfonic acid
PubChem CID22642133
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name2,4-dioxo-1-propylquinazoline-7-sulfonic acid
SMILESCCCn1c(=O)[nH]c(=O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C11H12N2O5S/c1-2-5-13-9-6-7(19(16,17)18)3-4-8(9)10(14)12-11(13)15/h3-4,6H,2,5H2,1H3,(H,12,14,15)(H,16,17,18)
InChIKeyGEBRZRMGIIJICN-UHFFFAOYSA-N
XLogP0.35
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-propylquinazoline-7-sulfonic acid?
The IUPAC name of 2,4-dioxo-1-propylquinazoline-7-sulfonic acid (CID 22642133) is 2,4-dioxo-1-propylquinazoline-7-sulfonic acid.
What is the SMILES notation for 2,4-dioxo-1-propylquinazoline-7-sulfonic acid?
The canonical SMILES for 2,4-dioxo-1-propylquinazoline-7-sulfonic acid is CCCn1c(=O)[nH]c(=O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 2,4-dioxo-1-propylquinazoline-7-sulfonic acid?
The InChIKey is GEBRZRMGIIJICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-2-5-13-9-6-7(19(16,17)18)3-4-8(9)10(14)12-11(13)15/h3-4,6H,2,5H2,1H3,(H,12,14,15)(H,16,17,18).
What are the key properties of 2,4-dioxo-1-propylquinazoline-7-sulfonic acid?
2,4-dioxo-1-propylquinazoline-7-sulfonic acid has a molecular weight of 284.29 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-propylquinazoline-7-sulfonic acid is sourced from PubChem (CID 22642133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).