5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine

C12H11BrN4O4 — CID 88571592

IUPAC5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine
SMILESCOOCc1ccc(Nc2cnc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN4O4/c1-20-21-7-8-2-3-9(10(4-8)17(18)19)16-12-6-14-11(13)5-15-12/h2-6H,7H2,1H3,(H,15,16)
InChIKeyGYMZTJLLPMKBGG-UHFFFAOYSA-N
MW355.15 g/mol
LogP2.97
Rot. Bonds6

About 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine

5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine (PubChem CID 88571592) has the molecular formula C12H11BrN4O4 and a molecular weight of 355.15 g/mol. Its IUPAC name is 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine
PubChem CID88571592
Molecular FormulaC12H11BrN4O4
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine
SMILESCOOCc1ccc(Nc2cnc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN4O4/c1-20-21-7-8-2-3-9(10(4-8)17(18)19)16-12-6-14-11(13)5-15-12/h2-6H,7H2,1H3,(H,15,16)
InChIKeyGYMZTJLLPMKBGG-UHFFFAOYSA-N
XLogP2.97
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine?
The IUPAC name of 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine (CID 88571592) is 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine.
What is the SMILES notation for 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine?
The canonical SMILES for 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine is COOCc1ccc(Nc2cnc(Br)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine?
The InChIKey is GYMZTJLLPMKBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O4/c1-20-21-7-8-2-3-9(10(4-8)17(18)19)16-12-6-14-11(13)5-15-12/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine?
5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine has a molecular weight of 355.15 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine is sourced from PubChem (CID 88571592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).