1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid

C11H6BrIN2O4 — CID 114262714

IUPAC1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(I)c(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C11H6BrIN2O4/c12-7-3-5(1-2-8(7)13)15-4-6(10(17)18)9(16)14-11(15)19/h1-4H,(H,17,18)(H,14,16,19)
InChIKeyHNKFEKIAKOCFTG-UHFFFAOYSA-N
MW436.99 g/mol
LogP1.59
Rot. Bonds2

About 1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid

1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 114262714) has the molecular formula C11H6BrIN2O4 and a molecular weight of 436.99 g/mol. Its IUPAC name is 1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID114262714
Molecular FormulaC11H6BrIN2O4
Molecular Weight436.99 g/mol
Exact Mass435.86
IUPAC Name1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(I)c(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C11H6BrIN2O4/c12-7-3-5(1-2-8(7)13)15-4-6(10(17)18)9(16)14-11(15)19/h1-4H,(H,17,18)(H,14,16,19)
InChIKeyHNKFEKIAKOCFTG-UHFFFAOYSA-N
XLogP1.59
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 114262714) is 1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid is O=C(O)c1cn(-c2ccc(I)c(Br)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is HNKFEKIAKOCFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrIN2O4/c12-7-3-5(1-2-8(7)13)15-4-6(10(17)18)9(16)14-11(15)19/h1-4H,(H,17,18)(H,14,16,19).
What are the key properties of 1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 436.99 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-iodophenyl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 114262714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).