2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene

C9H9Br2NO2S — CID 102843694

IUPAC2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene
SMILESCC(C)C(=Cc1cc(Br)c(Br)s1)[N+](=O)[O-]
InChIInChI=1S/C9H9Br2NO2S/c1-5(2)8(12(13)14)4-6-3-7(10)9(11)15-6/h3-5H,1-2H3
InChIKeyVAJFXEKMMWTSIP-UHFFFAOYSA-N
MW355.05 g/mol
LogP4.55
Rot. Bonds3

About 2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene

2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene (PubChem CID 102843694) has the molecular formula C9H9Br2NO2S and a molecular weight of 355.05 g/mol. Its IUPAC name is 2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene
PubChem CID102843694
Molecular FormulaC9H9Br2NO2S
Molecular Weight355.05 g/mol
Exact Mass352.87
IUPAC Name2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene
SMILESCC(C)C(=Cc1cc(Br)c(Br)s1)[N+](=O)[O-]
InChIInChI=1S/C9H9Br2NO2S/c1-5(2)8(12(13)14)4-6-3-7(10)9(11)15-6/h3-5H,1-2H3
InChIKeyVAJFXEKMMWTSIP-UHFFFAOYSA-N
XLogP4.55
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.05
LogP ≤ 54.55
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 2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene?
The IUPAC name of 2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene (CID 102843694) is 2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene.
What is the SMILES notation for 2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene?
The canonical SMILES for 2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene is CC(C)C(=Cc1cc(Br)c(Br)s1)[N+](=O)[O-].
What is the InChIKey of 2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene?
The InChIKey is VAJFXEKMMWTSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO2S/c1-5(2)8(12(13)14)4-6-3-7(10)9(11)15-6/h3-5H,1-2H3.
What are the key properties of 2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene?
2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene has a molecular weight of 355.05 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene is sourced from PubChem (CID 102843694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).