(4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone

C10H11Br2NOS — CID 130993868

IUPAC(4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone
SMILESCC1CC(Br)CN1C(=O)c1sccc1Br
InChIInChI=1S/C10H11Br2NOS/c1-6-4-7(11)5-13(6)10(14)9-8(12)2-3-15-9/h2-3,6-7H,4-5H2,1H3
InChIKeyXBOOMCCTFWJVND-UHFFFAOYSA-N
MW353.08 g/mol
LogP3.51
Rot. Bonds1

About (4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone

(4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone (PubChem CID 130993868) has the molecular formula C10H11Br2NOS and a molecular weight of 353.08 g/mol. Its IUPAC name is (4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone
PubChem CID130993868
Molecular FormulaC10H11Br2NOS
Molecular Weight353.08 g/mol
Exact Mass350.89
IUPAC Name(4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone
SMILESCC1CC(Br)CN1C(=O)c1sccc1Br
InChIInChI=1S/C10H11Br2NOS/c1-6-4-7(11)5-13(6)10(14)9-8(12)2-3-15-9/h2-3,6-7H,4-5H2,1H3
InChIKeyXBOOMCCTFWJVND-UHFFFAOYSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.08
LogP ≤ 53.51
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 (4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone?
The IUPAC name of (4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone (CID 130993868) is (4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone.
What is the SMILES notation for (4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone?
The canonical SMILES for (4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone is CC1CC(Br)CN1C(=O)c1sccc1Br.
What is the InChIKey of (4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone?
The InChIKey is XBOOMCCTFWJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2NOS/c1-6-4-7(11)5-13(6)10(14)9-8(12)2-3-15-9/h2-3,6-7H,4-5H2,1H3.
What are the key properties of (4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone?
(4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone has a molecular weight of 353.08 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone is sourced from PubChem (CID 130993868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).