2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone

C8H10BrN5O3 — CID 9420405

IUPAC2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCC1
InChIInChI=1S/C8H10BrN5O3/c9-7-10-8(14(16)17)11-13(7)5-6(15)12-3-1-2-4-12/h1-5H2
InChIKeyYAYNGNPROHDXEH-UHFFFAOYSA-N
MW304.10 g/mol
LogP0.57
Rot. Bonds3

About 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 9420405) has the molecular formula C8H10BrN5O3 and a molecular weight of 304.10 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID9420405
Molecular FormulaC8H10BrN5O3
Molecular Weight304.10 g/mol
Exact Mass303.00
IUPAC Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCC1
InChIInChI=1S/C8H10BrN5O3/c9-7-10-8(14(16)17)11-13(7)5-6(15)12-3-1-2-4-12/h1-5H2
InChIKeyYAYNGNPROHDXEH-UHFFFAOYSA-N
XLogP0.57
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(3,5-dibromo-1H-1,2,4-triazol-1-yl)-1-(pyrrolidin-1-yl)ethanone
CID 9420597
3-nitro-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-1,2,4-triazole
CID 336821
2-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-1-(piperidin-1-yl)ethanone
CID 940075
Imino-oxido-[1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]azanium
CID 4141479
2-(5-Methyl-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 9420181
1-(Azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
CID 9420408
2-(5-Bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 9420472
2-(3-amino-5-bromo-1H-1,2,4-triazol-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
CID 103098639
2-(5-Bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 103098760
1-[2-(5-Bromo-3-nitro-1,2,4-triazol-1-yl)acetyl]piperidin-4-one
CID 113775194

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone (CID 9420405) is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone is O=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCC1.
What is the InChIKey of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is YAYNGNPROHDXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN5O3/c9-7-10-8(14(16)17)11-13(7)5-6(15)12-3-1-2-4-12/h1-5H2.
What are the key properties of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 304.10 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9420405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).