6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid

C11H6BrN3O5 — CID 66457113

IUPAC6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(Oc2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H6BrN3O5/c12-6-1-2-9(8(3-6)15(18)19)20-10-5-13-4-7(14-10)11(16)17/h1-5H,(H,16,17)
InChIKeyHRMUWWZRBGCOTR-UHFFFAOYSA-N
MW340.09 g/mol
LogP2.64
Rot. Bonds4

About 6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid

6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid (PubChem CID 66457113) has the molecular formula C11H6BrN3O5 and a molecular weight of 340.09 g/mol. Its IUPAC name is 6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid
PubChem CID66457113
Molecular FormulaC11H6BrN3O5
Molecular Weight340.09 g/mol
Exact Mass338.95
IUPAC Name6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(Oc2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H6BrN3O5/c12-6-1-2-9(8(3-6)15(18)19)20-10-5-13-4-7(14-10)11(16)17/h1-5H,(H,16,17)
InChIKeyHRMUWWZRBGCOTR-UHFFFAOYSA-N
XLogP2.64
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.09
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66455721
[6-(4-bromo-2-nitrophenoxy)pyrazin-2-yl]hydrazine
CID 80922024
6-(5-fluoro-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66458082
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232
2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 65431452
methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
CID 66457481
6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66458284
2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80692092
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
CID 45444162
6-(4-bromo-2-nitrophenoxy)-2-methylpyrimidin-4-amine
CID 80876831
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid (CID 66457113) is 6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid is O=C(O)c1cncc(Oc2ccc(Br)cc2[N+](=O)[O-])n1.
What is the InChIKey of 6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid?
The InChIKey is HRMUWWZRBGCOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O5/c12-6-1-2-9(8(3-6)15(18)19)20-10-5-13-4-7(14-10)11(16)17/h1-5H,(H,16,17).
What are the key properties of 6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid?
6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid has a molecular weight of 340.09 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 66457113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).