3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid

C9H8N2O5S — CID 22642147

IUPAC3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
SMILESCn1c(=O)[nH]c2cc(S(=O)(=O)O)ccc2c1=O
InChIInChI=1S/C9H8N2O5S/c1-11-8(12)6-3-2-5(17(14,15)16)4-7(6)10-9(11)13/h2-4H,1H3,(H,10,13)(H,14,15,16)
InChIKeyCQFNXUFUVNUCLP-UHFFFAOYSA-N
MW256.24 g/mol
LogP-0.53
Rot. Bonds1

About 3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid

3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid (PubChem CID 22642147) has the molecular formula C9H8N2O5S and a molecular weight of 256.24 g/mol. Its IUPAC name is 3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid.

Molecular Properties

Compound Name3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
PubChem CID22642147
Molecular FormulaC9H8N2O5S
Molecular Weight256.24 g/mol
Exact Mass256.02
IUPAC Name3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
SMILESCn1c(=O)[nH]c2cc(S(=O)(=O)O)ccc2c1=O
InChIInChI=1S/C9H8N2O5S/c1-11-8(12)6-3-2-5(17(14,15)16)4-7(6)10-9(11)13/h2-4H,1H3,(H,10,13)(H,14,15,16)
InChIKeyCQFNXUFUVNUCLP-UHFFFAOYSA-N
XLogP-0.53
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 5-0.53
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 3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid?
The IUPAC name of 3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid (CID 22642147) is 3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid.
What is the SMILES notation for 3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid?
The canonical SMILES for 3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid is Cn1c(=O)[nH]c2cc(S(=O)(=O)O)ccc2c1=O.
What is the InChIKey of 3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid?
The InChIKey is CQFNXUFUVNUCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5S/c1-11-8(12)6-3-2-5(17(14,15)16)4-7(6)10-9(11)13/h2-4H,1H3,(H,10,13)(H,14,15,16).
What are the key properties of 3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid?
3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid has a molecular weight of 256.24 g/mol, XLogP of -0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid is sourced from PubChem (CID 22642147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).