4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one

C9H11BrN2OS — CID 168505178

IUPAC4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1cncs1
InChIInChI=1S/C9H11BrN2OS/c10-2-7-1-9(13)12(4-7)5-8-3-11-6-14-8/h3,6-7H,1-2,4-5H2
InChIKeyGYQGUVBBBMPHKD-UHFFFAOYSA-N
MW275.17 g/mol
LogP1.89
Rot. Bonds3

About 4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one

4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one (PubChem CID 168505178) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one
PubChem CID168505178
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1cncs1
InChIInChI=1S/C9H11BrN2OS/c10-2-7-1-9(13)12(4-7)5-8-3-11-6-14-8/h3,6-7H,1-2,4-5H2
InChIKeyGYQGUVBBBMPHKD-UHFFFAOYSA-N
XLogP1.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one (CID 168505178) is 4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1Cc1cncs1.
What is the InChIKey of 4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one?
The InChIKey is GYQGUVBBBMPHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c10-2-7-1-9(13)12(4-7)5-8-3-11-6-14-8/h3,6-7H,1-2,4-5H2.
What are the key properties of 4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one has a molecular weight of 275.17 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168505178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).