5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C16H10N8O5 — CID 3123790

IUPAC5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc3nonc3nc2Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H10N8O5/c25-23(26)11-5-1-9(2-6-11)17-13-14(20-16-15(19-13)21-29-22-16)18-10-3-7-12(8-4-10)24(27)28/h1-8H,(H,17,19,21)(H,18,20,22)
InChIKeyOJFIVYGJCZXLNE-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.32
Rot. Bonds6

About 5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 3123790) has the molecular formula C16H10N8O5 and a molecular weight of 394.31 g/mol. Its IUPAC name is 5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID3123790
Molecular FormulaC16H10N8O5
Molecular Weight394.31 g/mol
Exact Mass394.08
IUPAC Name5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc3nonc3nc2Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H10N8O5/c25-23(26)11-5-1-9(2-6-11)17-13-14(20-16-15(19-13)21-29-22-16)18-10-3-7-12(8-4-10)24(27)28/h1-8H,(H,17,19,21)(H,18,20,22)
InChIKeyOJFIVYGJCZXLNE-UHFFFAOYSA-N
XLogP3.32
TPSA175.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 134094302
3-[6-(4-nitroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,3-thiazolidine-4-carboxylic acid
CID 10739067
5-N,6-N-bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3094576
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
2,4,5-trimethyl-6-(4-nitroanilino)pyridin-3-ol
CID 157167001
6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3098966
2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 3099787
4-[[6-[4-(hydroxymethyl)anilino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]benzoic acid
CID 155202426
5-hydrazinyl-N-(4-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 3381891
6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
5-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3098963
5-N,6-N-bis(6-chloro-3-pyridinyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 11538041

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 3123790) is 5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is O=[N+]([O-])c1ccc(Nc2nc3nonc3nc2Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is OJFIVYGJCZXLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N8O5/c25-23(26)11-5-1-9(2-6-11)17-13-14(20-16-15(19-13)21-29-22-16)18-10-3-7-12(8-4-10)24(27)28/h1-8H,(H,17,19,21)(H,18,20,22).
What are the key properties of 5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 394.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 3123790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).