(3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone

C11H13BrClNOS — CID 102787597

IUPAC(3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2sccc2Br)C1CCl
InChIInChI=1S/C11H13BrClNOS/c1-7-2-4-14(9(7)6-13)11(15)10-8(12)3-5-16-10/h3,5,7,9H,2,4,6H2,1H3
InChIKeyIGYLMVRTLUTQQL-UHFFFAOYSA-N
MW322.66 g/mol
LogP3.60
Rot. Bonds2

About (3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone

(3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102787597) has the molecular formula C11H13BrClNOS and a molecular weight of 322.66 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102787597
Molecular FormulaC11H13BrClNOS
Molecular Weight322.66 g/mol
Exact Mass320.96
IUPAC Name(3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2sccc2Br)C1CCl
InChIInChI=1S/C11H13BrClNOS/c1-7-2-4-14(9(7)6-13)11(15)10-8(12)3-5-16-10/h3,5,7,9H,2,4,6H2,1H3
InChIKeyIGYLMVRTLUTQQL-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 53.60
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 (3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102787597) is (3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone is CC1CCN(C(=O)c2sccc2Br)C1CCl.
What is the InChIKey of (3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is IGYLMVRTLUTQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNOS/c1-7-2-4-14(9(7)6-13)11(15)10-8(12)3-5-16-10/h3,5,7,9H,2,4,6H2,1H3.
What are the key properties of (3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone?
(3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 322.66 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102787597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).