2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole

C8H8N4O4 — CID 2843271

IUPAC2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole
SMILESC#CCOCC1Cn2nc([N+](=O)[O-])nc2O1
InChIInChI=1S/C8H8N4O4/c1-2-3-15-5-6-4-11-8(16-6)9-7(10-11)12(13)14/h1,6H,3-5H2
InChIKeyZFDKZDRIEIOREW-UHFFFAOYSA-N
MW224.18 g/mol
LogP-0.40
Rot. Bonds4

About 2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole

2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole (PubChem CID 2843271) has the molecular formula C8H8N4O4 and a molecular weight of 224.18 g/mol. Its IUPAC name is 2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole
PubChem CID2843271
Molecular FormulaC8H8N4O4
Molecular Weight224.18 g/mol
Exact Mass224.05
IUPAC Name2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole
SMILESC#CCOCC1Cn2nc([N+](=O)[O-])nc2O1
InChIInChI=1S/C8H8N4O4/c1-2-3-15-5-6-4-11-8(16-6)9-7(10-11)12(13)14/h1,6H,3-5H2
InChIKeyZFDKZDRIEIOREW-UHFFFAOYSA-N
XLogP-0.40
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole?
The IUPAC name of 2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole (CID 2843271) is 2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole.
What is the SMILES notation for 2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole?
The canonical SMILES for 2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole is C#CCOCC1Cn2nc([N+](=O)[O-])nc2O1.
What is the InChIKey of 2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole?
The InChIKey is ZFDKZDRIEIOREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4/c1-2-3-15-5-6-4-11-8(16-6)9-7(10-11)12(13)14/h1,6H,3-5H2.
What are the key properties of 2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole?
2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole has a molecular weight of 224.18 g/mol, XLogP of -0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(prop-2-ynoxymethyl)-5,6-dihydro-[1,3]oxazolo[3,2-b][1,2,4]triazole is sourced from PubChem (CID 2843271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).