(4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

C12H11BrN2O5S — CID 7475358

IUPAC(4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccc(Br)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C12H11BrN2O5S/c1-14-7-10(11(16)15(2)12(14)17)21(18,19)20-9-5-3-8(13)4-6-9/h3-7H,1-2H3
InChIKeySXQYNFXVRSBBIU-UHFFFAOYSA-N
MW375.20 g/mol
LogP0.61
Rot. Bonds3

About (4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

(4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7475358) has the molecular formula C12H11BrN2O5S and a molecular weight of 375.20 g/mol. Its IUPAC name is (4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7475358
Molecular FormulaC12H11BrN2O5S
Molecular Weight375.20 g/mol
Exact Mass373.96
IUPAC Name(4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccc(Br)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C12H11BrN2O5S/c1-14-7-10(11(16)15(2)12(14)17)21(18,19)20-9-5-3-8(13)4-6-9/h3-7H,1-2H3
InChIKeySXQYNFXVRSBBIU-UHFFFAOYSA-N
XLogP0.61
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of (4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7475358) is (4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cn1cc(S(=O)(=O)Oc2ccc(Br)cc2)c(=O)n(C)c1=O.
What is the InChIKey of (4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is SXQYNFXVRSBBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5S/c1-14-7-10(11(16)15(2)12(14)17)21(18,19)20-9-5-3-8(13)4-6-9/h3-7H,1-2H3.
What are the key properties of (4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
(4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 375.20 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7475358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).