2-bromo-3-nitro-5-propan-2-ylthiophene

C7H8BrNO2S — CID 82665218

IUPAC2-bromo-3-nitro-5-propan-2-ylthiophene
SMILESCC(C)c1cc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C7H8BrNO2S/c1-4(2)6-3-5(9(10)11)7(8)12-6/h3-4H,1-2H3
InChIKeyYNLLCIBCQNUZJW-UHFFFAOYSA-N
MW250.12 g/mol
LogP3.54
Rot. Bonds2

About 2-bromo-3-nitro-5-propan-2-ylthiophene

2-bromo-3-nitro-5-propan-2-ylthiophene (PubChem CID 82665218) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is 2-bromo-3-nitro-5-propan-2-ylthiophene.

Molecular Properties

Compound Name2-bromo-3-nitro-5-propan-2-ylthiophene
PubChem CID82665218
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name2-bromo-3-nitro-5-propan-2-ylthiophene
SMILESCC(C)c1cc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C7H8BrNO2S/c1-4(2)6-3-5(9(10)11)7(8)12-6/h3-4H,1-2H3
InChIKeyYNLLCIBCQNUZJW-UHFFFAOYSA-N
XLogP3.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 53.54
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-3-nitro-5-propan-2-ylthiophene 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-3-nitro-5-propan-2-ylthiophene?
The IUPAC name of 2-bromo-3-nitro-5-propan-2-ylthiophene (CID 82665218) is 2-bromo-3-nitro-5-propan-2-ylthiophene.
What is the SMILES notation for 2-bromo-3-nitro-5-propan-2-ylthiophene?
The canonical SMILES for 2-bromo-3-nitro-5-propan-2-ylthiophene is CC(C)c1cc([N+](=O)[O-])c(Br)s1.
What is the InChIKey of 2-bromo-3-nitro-5-propan-2-ylthiophene?
The InChIKey is YNLLCIBCQNUZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-4(2)6-3-5(9(10)11)7(8)12-6/h3-4H,1-2H3.
What are the key properties of 2-bromo-3-nitro-5-propan-2-ylthiophene?
2-bromo-3-nitro-5-propan-2-ylthiophene has a molecular weight of 250.12 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-nitro-5-propan-2-ylthiophene is sourced from PubChem (CID 82665218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).