2-bromo-5-methyl-3-nitrothiophene

C5H4BrNO2S — CID 14967484

IUPAC2-bromo-5-methyl-3-nitrothiophene
SMILESCc1cc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C5H4BrNO2S/c1-3-2-4(7(8)9)5(6)10-3/h2H,1H3
InChIKeyWVRAXKINGAIWLD-UHFFFAOYSA-N
MW222.06 g/mol
LogP2.73
Rot. Bonds1

About 2-bromo-5-methyl-3-nitrothiophene

2-bromo-5-methyl-3-nitrothiophene (PubChem CID 14967484) has the molecular formula C5H4BrNO2S and a molecular weight of 222.06 g/mol. Its IUPAC name is 2-bromo-5-methyl-3-nitrothiophene.

Molecular Properties

Compound Name2-bromo-5-methyl-3-nitrothiophene
PubChem CID14967484
Molecular FormulaC5H4BrNO2S
Molecular Weight222.06 g/mol
Exact Mass220.91
IUPAC Name2-bromo-5-methyl-3-nitrothiophene
SMILESCc1cc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C5H4BrNO2S/c1-3-2-4(7(8)9)5(6)10-3/h2H,1H3
InChIKeyWVRAXKINGAIWLD-UHFFFAOYSA-N
XLogP2.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.06
LogP ≤ 52.73
H-Bond Donors ≤ 50
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'}

Analyze 2-bromo-5-methyl-3-nitrothiophene 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-5-methyl-3-nitrothiophene?
The IUPAC name of 2-bromo-5-methyl-3-nitrothiophene (CID 14967484) is 2-bromo-5-methyl-3-nitrothiophene.
What is the SMILES notation for 2-bromo-5-methyl-3-nitrothiophene?
The canonical SMILES for 2-bromo-5-methyl-3-nitrothiophene is Cc1cc([N+](=O)[O-])c(Br)s1.
What is the InChIKey of 2-bromo-5-methyl-3-nitrothiophene?
The InChIKey is WVRAXKINGAIWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2S/c1-3-2-4(7(8)9)5(6)10-3/h2H,1H3.
What are the key properties of 2-bromo-5-methyl-3-nitrothiophene?
2-bromo-5-methyl-3-nitrothiophene has a molecular weight of 222.06 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-3-nitrothiophene is sourced from PubChem (CID 14967484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).