5-bromo-2-cyclopropyl-3-nitrothiophene

C7H6BrNO2S — CID 12643438

IUPAC5-bromo-2-cyclopropyl-3-nitrothiophene
SMILESO=[N+]([O-])c1cc(Br)sc1C1CC1
InChIInChI=1S/C7H6BrNO2S/c8-6-3-5(9(10)11)7(12-6)4-1-2-4/h3-4H,1-2H2
InChIKeyVOSLNZILANSDHO-UHFFFAOYSA-N
MW248.10 g/mol
LogP3.30
Rot. Bonds2

About 5-bromo-2-cyclopropyl-3-nitrothiophene

5-bromo-2-cyclopropyl-3-nitrothiophene (PubChem CID 12643438) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is 5-bromo-2-cyclopropyl-3-nitrothiophene.

Molecular Properties

Compound Name5-bromo-2-cyclopropyl-3-nitrothiophene
PubChem CID12643438
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name5-bromo-2-cyclopropyl-3-nitrothiophene
SMILESO=[N+]([O-])c1cc(Br)sc1C1CC1
InChIInChI=1S/C7H6BrNO2S/c8-6-3-5(9(10)11)7(12-6)4-1-2-4/h3-4H,1-2H2
InChIKeyVOSLNZILANSDHO-UHFFFAOYSA-N
XLogP3.30
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 53.30
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 5-bromo-2-cyclopropyl-3-nitrothiophene?
The IUPAC name of 5-bromo-2-cyclopropyl-3-nitrothiophene (CID 12643438) is 5-bromo-2-cyclopropyl-3-nitrothiophene.
What is the SMILES notation for 5-bromo-2-cyclopropyl-3-nitrothiophene?
The canonical SMILES for 5-bromo-2-cyclopropyl-3-nitrothiophene is O=[N+]([O-])c1cc(Br)sc1C1CC1.
What is the InChIKey of 5-bromo-2-cyclopropyl-3-nitrothiophene?
The InChIKey is VOSLNZILANSDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c8-6-3-5(9(10)11)7(12-6)4-1-2-4/h3-4H,1-2H2.
What are the key properties of 5-bromo-2-cyclopropyl-3-nitrothiophene?
5-bromo-2-cyclopropyl-3-nitrothiophene has a molecular weight of 248.10 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyclopropyl-3-nitrothiophene is sourced from PubChem (CID 12643438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).