1,4-dinitropyrazine

C4H4N4O4 — CID 175415931

IUPAC1,4-dinitropyrazine
SMILESO=[N+]([O-])N1C=CN([N+](=O)[O-])C=C1
InChIInChI=1S/C4H4N4O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
InChIKeyYNCQRWWRLVMDGN-UHFFFAOYSA-N
MW172.10 g/mol
LogP-0.07
Rot. Bonds2

About 1,4-dinitropyrazine

1,4-dinitropyrazine (PubChem CID 175415931) has the molecular formula C4H4N4O4 and a molecular weight of 172.10 g/mol. Its IUPAC name is 1,4-dinitropyrazine.

Molecular Properties

Compound Name1,4-dinitropyrazine
PubChem CID175415931
Molecular FormulaC4H4N4O4
Molecular Weight172.10 g/mol
Exact Mass172.02
IUPAC Name1,4-dinitropyrazine
SMILESO=[N+]([O-])N1C=CN([N+](=O)[O-])C=C1
InChIInChI=1S/C4H4N4O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
InChIKeyYNCQRWWRLVMDGN-UHFFFAOYSA-N
XLogP-0.07
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-5H-1,2-oxazole
CID 123452590
1-methyl-3-nitro-2H-imidazole
CID 174893327
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CID 134824419
(1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 125036320
methane;potassiopotassium;nitrate;hydrate
CID 167547738
gold dinitrate
CID 161234525
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CID 24518
samarium trinitrate
CID 21321193
bis(osmium(4+));octanitrate
CID 158143113
niobium(3+) trinitrate
CID 14693735
ruthenium(3+) nitrate
CID 21124620
technetium(7+) heptanitrate
CID 23031034

Frequently Asked Questions

What is the IUPAC name of 1,4-dinitropyrazine?
The IUPAC name of 1,4-dinitropyrazine (CID 175415931) is 1,4-dinitropyrazine.
What is the SMILES notation for 1,4-dinitropyrazine?
The canonical SMILES for 1,4-dinitropyrazine is O=[N+]([O-])N1C=CN([N+](=O)[O-])C=C1.
What is the InChIKey of 1,4-dinitropyrazine?
The InChIKey is YNCQRWWRLVMDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H.
What are the key properties of 1,4-dinitropyrazine?
1,4-dinitropyrazine has a molecular weight of 172.10 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitropyrazine is sourced from PubChem (CID 175415931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).