2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid

C11H12N2O5S — CID 22642211

IUPAC2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid
SMILESCC(C)c1ccc2[nH]c(=O)[nH]c(=O)c2c1S(=O)(=O)O
InChIInChI=1S/C11H12N2O5S/c1-5(2)6-3-4-7-8(9(6)19(16,17)18)10(14)13-11(15)12-7/h3-5H,1-2H3,(H,16,17,18)(H2,12,13,14,15)
InChIKeyRCFCQCVZKJYSNA-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.59
Rot. Bonds2

About 2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid

2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid (PubChem CID 22642211) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid.

Molecular Properties

Compound Name2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid
PubChem CID22642211
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid
SMILESCC(C)c1ccc2[nH]c(=O)[nH]c(=O)c2c1S(=O)(=O)O
InChIInChI=1S/C11H12N2O5S/c1-5(2)6-3-4-7-8(9(6)19(16,17)18)10(14)13-11(15)12-7/h3-5H,1-2H3,(H,16,17,18)(H2,12,13,14,15)
InChIKeyRCFCQCVZKJYSNA-UHFFFAOYSA-N
XLogP0.59
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-6-propan-2-yl-1H-quinazoline-5-sulfonic acid?
The IUPAC name of 2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid (CID 22642211) is 2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid.
What is the SMILES notation for 2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid?
The canonical SMILES for 2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid is CC(C)c1ccc2[nH]c(=O)[nH]c(=O)c2c1S(=O)(=O)O.
What is the InChIKey of 2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid?
The InChIKey is RCFCQCVZKJYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-5(2)6-3-4-7-8(9(6)19(16,17)18)10(14)13-11(15)12-7/h3-5H,1-2H3,(H,16,17,18)(H2,12,13,14,15).
What are the key properties of 2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid?
2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid has a molecular weight of 284.29 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid is sourced from PubChem (CID 22642211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).