2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone

C6H5BrN2O3 — CID 10633372

IUPAC2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(CBr)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H5BrN2O3/c7-3-5(10)4-1-2-6(8-4)9(11)12/h1-2,8H,3H2
InChIKeyPCYITTWLZZCVKM-UHFFFAOYSA-N
MW233.02 g/mol
LogP1.50
Rot. Bonds3

About 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone

2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 10633372) has the molecular formula C6H5BrN2O3 and a molecular weight of 233.02 g/mol. Its IUPAC name is 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID10633372
Molecular FormulaC6H5BrN2O3
Molecular Weight233.02 g/mol
Exact Mass231.95
IUPAC Name2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(CBr)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H5BrN2O3/c7-3-5(10)4-1-2-6(8-4)9(11)12/h1-2,8H,3H2
InChIKeyPCYITTWLZZCVKM-UHFFFAOYSA-N
XLogP1.50
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone (CID 10633372) is 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone is O=C(CBr)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is PCYITTWLZZCVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3/c7-3-5(10)4-1-2-6(8-4)9(11)12/h1-2,8H,3H2.
What are the key properties of 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone?
2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 233.02 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 10633372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).