2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine

C12H10Br3NS — CID 80538097

IUPAC2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine
SMILESCC(c1ccccn1)C(Br)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H10Br3NS/c1-7(9-4-2-3-5-16-9)11(14)10-6-8(13)12(15)17-10/h2-7,11H,1H3
InChIKeyMPEMKCHEHABCDX-UHFFFAOYSA-N
MW440.00 g/mol
LogP5.91
Rot. Bonds3

About 2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine

2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine (PubChem CID 80538097) has the molecular formula C12H10Br3NS and a molecular weight of 440.00 g/mol. Its IUPAC name is 2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine.

Molecular Properties

Compound Name2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine
PubChem CID80538097
Molecular FormulaC12H10Br3NS
Molecular Weight440.00 g/mol
Exact Mass436.81
IUPAC Name2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine
SMILESCC(c1ccccn1)C(Br)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H10Br3NS/c1-7(9-4-2-3-5-16-9)11(14)10-6-8(13)12(15)17-10/h2-7,11H,1H3
InChIKeyMPEMKCHEHABCDX-UHFFFAOYSA-N
XLogP5.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.00
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine?
The IUPAC name of 2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine (CID 80538097) is 2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine.
What is the SMILES notation for 2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine?
The canonical SMILES for 2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine is CC(c1ccccn1)C(Br)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine?
The InChIKey is MPEMKCHEHABCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br3NS/c1-7(9-4-2-3-5-16-9)11(14)10-6-8(13)12(15)17-10/h2-7,11H,1H3.
What are the key properties of 2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine?
2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine has a molecular weight of 440.00 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-1-(4,5-dibromothiophen-2-yl)propan-2-yl]pyridine is sourced from PubChem (CID 80538097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).