4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid

C6H7IN2O5S — CID 137380170

IUPAC4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid
SMILESCc1c(I)n(C)c(=O)n(S(=O)(=O)O)c1=O
InChIInChI=1S/C6H7IN2O5S/c1-3-4(7)8(2)6(11)9(5(3)10)15(12,13)14/h1-2H3,(H,12,13,14)
InChIKeyJJPYOLOPMXNIRE-UHFFFAOYSA-N
MW346.10 g/mol
LogP-0.89
Rot. Bonds1

About 4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid

4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid (PubChem CID 137380170) has the molecular formula C6H7IN2O5S and a molecular weight of 346.10 g/mol. Its IUPAC name is 4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid.

Molecular Properties

Compound Name4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid
PubChem CID137380170
Molecular FormulaC6H7IN2O5S
Molecular Weight346.10 g/mol
Exact Mass345.91
IUPAC Name4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid
SMILESCc1c(I)n(C)c(=O)n(S(=O)(=O)O)c1=O
InChIInChI=1S/C6H7IN2O5S/c1-3-4(7)8(2)6(11)9(5(3)10)15(12,13)14/h1-2H3,(H,12,13,14)
InChIKeyJJPYOLOPMXNIRE-UHFFFAOYSA-N
XLogP-0.89
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.10
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid?
The IUPAC name of 4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid (CID 137380170) is 4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid.
What is the SMILES notation for 4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid?
The canonical SMILES for 4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid is Cc1c(I)n(C)c(=O)n(S(=O)(=O)O)c1=O.
What is the InChIKey of 4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid?
The InChIKey is JJPYOLOPMXNIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O5S/c1-3-4(7)8(2)6(11)9(5(3)10)15(12,13)14/h1-2H3,(H,12,13,14).
What are the key properties of 4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid?
4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid has a molecular weight of 346.10 g/mol, XLogP of -0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,5-dimethyl-2,6-dioxopyrimidine-1-sulfonic acid is sourced from PubChem (CID 137380170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).