2-bromo-5-ethyl-3-nitrothiophene

C6H6BrNO2S — CID 169067675

IUPAC2-bromo-5-ethyl-3-nitrothiophene
SMILESCCc1cc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C6H6BrNO2S/c1-2-4-3-5(8(9)10)6(7)11-4/h3H,2H2,1H3
InChIKeyMVQGFQCYVBYYOW-UHFFFAOYSA-N
MW236.09 g/mol
LogP2.98
Rot. Bonds2

About 2-bromo-5-ethyl-3-nitrothiophene

2-bromo-5-ethyl-3-nitrothiophene (PubChem CID 169067675) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is 2-bromo-5-ethyl-3-nitrothiophene.

Molecular Properties

Compound Name2-bromo-5-ethyl-3-nitrothiophene
PubChem CID169067675
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Name2-bromo-5-ethyl-3-nitrothiophene
SMILESCCc1cc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C6H6BrNO2S/c1-2-4-3-5(8(9)10)6(7)11-4/h3H,2H2,1H3
InChIKeyMVQGFQCYVBYYOW-UHFFFAOYSA-N
XLogP2.98
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-ethyl-3-nitrothiophene?
The IUPAC name of 2-bromo-5-ethyl-3-nitrothiophene (CID 169067675) is 2-bromo-5-ethyl-3-nitrothiophene.
What is the SMILES notation for 2-bromo-5-ethyl-3-nitrothiophene?
The canonical SMILES for 2-bromo-5-ethyl-3-nitrothiophene is CCc1cc([N+](=O)[O-])c(Br)s1.
What is the InChIKey of 2-bromo-5-ethyl-3-nitrothiophene?
The InChIKey is MVQGFQCYVBYYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-2-4-3-5(8(9)10)6(7)11-4/h3H,2H2,1H3.
What are the key properties of 2-bromo-5-ethyl-3-nitrothiophene?
2-bromo-5-ethyl-3-nitrothiophene has a molecular weight of 236.09 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-ethyl-3-nitrothiophene is sourced from PubChem (CID 169067675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).