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

C11H7BrN4O5 — CID 103098830

IUPAC1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H7BrN4O5/c12-10-13-11(16(18)19)14-15(10)4-7(17)6-1-2-8-9(3-6)21-5-20-8/h1-3H,4-5H2
InChIKeyXBRIFXYFEJYBEK-UHFFFAOYSA-N
MW355.10 g/mol
LogP1.56
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 103098830) has the molecular formula C11H7BrN4O5 and a molecular weight of 355.10 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID103098830
Molecular FormulaC11H7BrN4O5
Molecular Weight355.10 g/mol
Exact Mass353.96
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H7BrN4O5/c12-10-13-11(16(18)19)14-15(10)4-7(17)6-1-2-8-9(3-6)21-5-20-8/h1-3H,4-5H2
InChIKeyXBRIFXYFEJYBEK-UHFFFAOYSA-N
XLogP1.56
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone
CID 5301082
1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
CID 43798084
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1101533
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 577482
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80580043
5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole
CID 5299575
(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one
CID 25178403
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 62024301
1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone
CID 64639499

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone (CID 103098830) is 1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1nc([N+](=O)[O-])nc1Br)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is XBRIFXYFEJYBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4O5/c12-10-13-11(16(18)19)14-15(10)4-7(17)6-1-2-8-9(3-6)21-5-20-8/h1-3H,4-5H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 355.10 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 103098830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).