1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile

C11H5BrIN3O2 — CID 114261384

IUPAC1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cc(Br)ccc2I)c(=O)[nH]c1=O
InChIInChI=1S/C11H5BrIN3O2/c12-7-1-2-8(13)9(3-7)16-5-6(4-14)10(17)15-11(16)18/h1-3,5H,(H,15,17,18)
InChIKeyQULYPIHCCBNZGH-UHFFFAOYSA-N
MW417.99 g/mol
LogP1.76
Rot. Bonds1

About 1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 114261384) has the molecular formula C11H5BrIN3O2 and a molecular weight of 417.99 g/mol. Its IUPAC name is 1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID114261384
Molecular FormulaC11H5BrIN3O2
Molecular Weight417.99 g/mol
Exact Mass416.86
IUPAC Name1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cc(Br)ccc2I)c(=O)[nH]c1=O
InChIInChI=1S/C11H5BrIN3O2/c12-7-1-2-8(13)9(3-7)16-5-6(4-14)10(17)15-11(16)18/h1-3,5H,(H,15,17,18)
InChIKeyQULYPIHCCBNZGH-UHFFFAOYSA-N
XLogP1.76
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 51.76
H-Bond Donors ≤ 51
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-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 114261384) is 1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(-c2cc(Br)ccc2I)c(=O)[nH]c1=O.
What is the InChIKey of 1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is QULYPIHCCBNZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrIN3O2/c12-7-1-2-8(13)9(3-7)16-5-6(4-14)10(17)15-11(16)18/h1-3,5H,(H,15,17,18).
What are the key properties of 1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 417.99 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 114261384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).