4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine

C7H6N8O8 — CID 139177654

IUPAC4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine
SMILESCc1nc(-c2nonc2NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])no1
InChIInChI=1S/C7H6N8O8/c1-3-9-6(11-22-3)4-5(12-23-10-4)8-2-7(13(16)17,14(18)19)15(20)21/h2H2,1H3,(H,8,12)
InChIKeyDSGXXPNNGZJJKL-UHFFFAOYSA-N
MW330.17 g/mol
LogP-0.68
Rot. Bonds7

About 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine

4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine (PubChem CID 139177654) has the molecular formula C7H6N8O8 and a molecular weight of 330.17 g/mol. Its IUPAC name is 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine
PubChem CID139177654
Molecular FormulaC7H6N8O8
Molecular Weight330.17 g/mol
Exact Mass330.03
IUPAC Name4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine
SMILESCc1nc(-c2nonc2NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])no1
InChIInChI=1S/C7H6N8O8/c1-3-9-6(11-22-3)4-5(12-23-10-4)8-2-7(13(16)17,14(18)19)15(20)21/h2H2,1H3,(H,8,12)
InChIKeyDSGXXPNNGZJJKL-UHFFFAOYSA-N
XLogP-0.68
TPSA219.29 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.17
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine (CID 139177654) is 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine is Cc1nc(-c2nonc2NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])no1.
What is the InChIKey of 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine?
The InChIKey is DSGXXPNNGZJJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N8O8/c1-3-9-6(11-22-3)4-5(12-23-10-4)8-2-7(13(16)17,14(18)19)15(20)21/h2H2,1H3,(H,8,12).
What are the key properties of 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine?
4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine has a molecular weight of 330.17 g/mol, XLogP of -0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 139177654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).