1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone

C6H5BrN2O3 — CID 122473459

IUPAC1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1cc(Br)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H5BrN2O3/c1-3(10)5-2-4(7)6(8-5)9(11)12/h2,8H,1H3
InChIKeySTYZEXVDVMZUEH-UHFFFAOYSA-N
MW233.02 g/mol
LogP1.89
Rot. Bonds2

About 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone

1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 122473459) has the molecular formula C6H5BrN2O3 and a molecular weight of 233.02 g/mol. Its IUPAC name is 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID122473459
Molecular FormulaC6H5BrN2O3
Molecular Weight233.02 g/mol
Exact Mass231.95
IUPAC Name1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1cc(Br)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H5BrN2O3/c1-3(10)5-2-4(7)6(8-5)9(11)12/h2,8H,1H3
InChIKeySTYZEXVDVMZUEH-UHFFFAOYSA-N
XLogP1.89
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone (CID 122473459) is 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone is CC(=O)c1cc(Br)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is STYZEXVDVMZUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3/c1-3(10)5-2-4(7)6(8-5)9(11)12/h2,8H,1H3.
What are the key properties of 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone?
1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 233.02 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 122473459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).