5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid

C10H10N2O5S — CID 22642266

IUPAC5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C10H10N2O5S/c1-2-5-3-6(18(15,16)17)4-7-8(5)9(13)12-10(14)11-7/h3-4H,2H2,1H3,(H,15,16,17)(H2,11,12,13,14)
InChIKeyKIOATCPTXIESOE-UHFFFAOYSA-N
MW270.27 g/mol
LogP0.03
Rot. Bonds2

About 5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid

5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid (PubChem CID 22642266) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is 5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid.

Molecular Properties

Compound Name5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
PubChem CID22642266
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C10H10N2O5S/c1-2-5-3-6(18(15,16)17)4-7-8(5)9(13)12-10(14)11-7/h3-4H,2H2,1H3,(H,15,16,17)(H2,11,12,13,14)
InChIKeyKIOATCPTXIESOE-UHFFFAOYSA-N
XLogP0.03
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.03
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 5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid?
The IUPAC name of 5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid (CID 22642266) is 5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid.
What is the SMILES notation for 5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid?
The canonical SMILES for 5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid is CCc1cc(S(=O)(=O)O)cc2[nH]c(=O)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid?
The InChIKey is KIOATCPTXIESOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5S/c1-2-5-3-6(18(15,16)17)4-7-8(5)9(13)12-10(14)11-7/h3-4H,2H2,1H3,(H,15,16,17)(H2,11,12,13,14).
What are the key properties of 5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid?
5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid has a molecular weight of 270.27 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid is sourced from PubChem (CID 22642266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).