1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one

C10H10N8O6 — CID 2060992

IUPAC1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])n(CC(C)=O)n1
InChIInChI=1S/C10H10N8O6/c1-5(19)3-15-8(12-9(14-15)17(21)22)7-11-10(18(23)24)16(13-7)4-6(2)20/h3-4H2,1-2H3
InChIKeyZHSFTMAABDJPJC-UHFFFAOYSA-N
MW338.24 g/mol
LogP-0.47
Rot. Bonds7

About 1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one

1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one (PubChem CID 2060992) has the molecular formula C10H10N8O6 and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
PubChem CID2060992
Molecular FormulaC10H10N8O6
Molecular Weight338.24 g/mol
Exact Mass338.07
IUPAC Name1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])n(CC(C)=O)n1
InChIInChI=1S/C10H10N8O6/c1-5(19)3-15-8(12-9(14-15)17(21)22)7-11-10(18(23)24)16(13-7)4-6(2)20/h3-4H2,1-2H3
InChIKeyZHSFTMAABDJPJC-UHFFFAOYSA-N
XLogP-0.47
TPSA181.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one?
The IUPAC name of 1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one (CID 2060992) is 1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one?
The canonical SMILES for 1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one is CC(=O)Cn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])n(CC(C)=O)n1.
What is the InChIKey of 1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one?
The InChIKey is ZHSFTMAABDJPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N8O6/c1-5(19)3-15-8(12-9(14-15)17(21)22)7-11-10(18(23)24)16(13-7)4-6(2)20/h3-4H2,1-2H3.
What are the key properties of 1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one?
1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one has a molecular weight of 338.24 g/mol, XLogP of -0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-5-[5-nitro-1-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one is sourced from PubChem (CID 2060992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).