2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone

C9H13BrN6O3 — CID 103098760

IUPAC2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCNCC1
InChIInChI=1S/C9H13BrN6O3/c10-8-12-9(16(18)19)13-15(8)6-7(17)14-4-1-2-11-3-5-14/h11H,1-6H2
InChIKeyWRROWDLPRUQXLA-UHFFFAOYSA-N
MW333.15 g/mol
LogP-0.23
Rot. Bonds3

About 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 103098760) has the molecular formula C9H13BrN6O3 and a molecular weight of 333.15 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone
PubChem CID103098760
Molecular FormulaC9H13BrN6O3
Molecular Weight333.15 g/mol
Exact Mass332.02
IUPAC Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCNCC1
InChIInChI=1S/C9H13BrN6O3/c10-8-12-9(16(18)19)13-15(8)6-7(17)14-4-1-2-11-3-5-14/h11H,1-6H2
InChIKeyWRROWDLPRUQXLA-UHFFFAOYSA-N
XLogP-0.23
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone (CID 103098760) is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone is O=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCNCC1.
What is the InChIKey of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is WRROWDLPRUQXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN6O3/c10-8-12-9(16(18)19)13-15(8)6-7(17)14-4-1-2-11-3-5-14/h11H,1-6H2.
What are the key properties of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone?
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 333.15 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 103098760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).