5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid

C11H6BrN3O5 — CID 103012898

IUPAC5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(Oc2cc([N+](=O)[O-])ccc2Br)cn1
InChIInChI=1S/C11H6BrN3O5/c12-7-2-1-6(15(18)19)3-9(7)20-10-5-13-8(4-14-10)11(16)17/h1-5H,(H,16,17)
InChIKeyHAQIVJREHVCYNC-UHFFFAOYSA-N
MW340.09 g/mol
LogP2.64
Rot. Bonds4

About 5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid

5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid (PubChem CID 103012898) has the molecular formula C11H6BrN3O5 and a molecular weight of 340.09 g/mol. Its IUPAC name is 5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid
PubChem CID103012898
Molecular FormulaC11H6BrN3O5
Molecular Weight340.09 g/mol
Exact Mass338.95
IUPAC Name5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(Oc2cc([N+](=O)[O-])ccc2Br)cn1
InChIInChI=1S/C11H6BrN3O5/c12-7-2-1-6(15(18)19)3-9(7)20-10-5-13-8(4-14-10)11(16)17/h1-5H,(H,16,17)
InChIKeyHAQIVJREHVCYNC-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

2-(2-bromo-5-nitrophenoxy)pyridine-4-carboxylic acid
CID 103009656
5-bromo-2-(2-bromo-5-nitrophenoxy)-4-methylpyridine
CID 103011961
[6-(2-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 103011231
2-(2-bromo-5-nitrophenoxy)pyridin-4-amine
CID 114053316
4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid
CID 103009681
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid
CID 103010752
2-bromo-5-(2-bromo-5-nitrophenoxy)-1,3,4-thiadiazole
CID 103009895
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
2-(2-bromo-5-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629517
5-bromo-2-(2-methyl-5-nitrophenoxy)pyridine
CID 61373997
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid (CID 103012898) is 5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid is O=C(O)c1cnc(Oc2cc([N+](=O)[O-])ccc2Br)cn1.
What is the InChIKey of 5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid?
The InChIKey is HAQIVJREHVCYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O5/c12-7-2-1-6(15(18)19)3-9(7)20-10-5-13-8(4-14-10)11(16)17/h1-5H,(H,16,17).
What are the key properties of 5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid?
5-(2-bromo-5-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 5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 103012898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).