2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C10H6BrN3O4 — CID 75481580

IUPAC2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C10H6BrN3O4/c11-5-2-1-3-6(4-5)14-10(18)12-8(15)7(13-14)9(16)17/h1-4H,(H,16,17)(H,12,15,18)
InChIKeyZFGFEXSCGRWCRH-UHFFFAOYSA-N
MW312.08 g/mol
LogP0.38
Rot. Bonds2

About 2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 75481580) has the molecular formula C10H6BrN3O4 and a molecular weight of 312.08 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID75481580
Molecular FormulaC10H6BrN3O4
Molecular Weight312.08 g/mol
Exact Mass310.95
IUPAC Name2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C10H6BrN3O4/c11-5-2-1-3-6(4-5)14-10(18)12-8(15)7(13-14)9(16)17/h1-4H,(H,16,17)(H,12,15,18)
InChIKeyZFGFEXSCGRWCRH-UHFFFAOYSA-N
XLogP0.38
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 75481580) is 2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is O=C(O)c1nn(-c2cccc(Br)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is ZFGFEXSCGRWCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O4/c11-5-2-1-3-6(4-5)14-10(18)12-8(15)7(13-14)9(16)17/h1-4H,(H,16,17)(H,12,15,18).
What are the key properties of 2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 312.08 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 75481580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).