5-(bromomethyl)-3-chloropyrrolidin-2-one

C5H7BrClNO — CID 141329357

IUPAC5-(bromomethyl)-3-chloropyrrolidin-2-one
SMILESO=C1NC(CBr)CC1Cl
InChIInChI=1S/C5H7BrClNO/c6-2-3-1-4(7)5(9)8-3/h3-4H,1-2H2,(H,8,9)
InChIKeyNLDNLBDBKOUIEW-UHFFFAOYSA-N
MW212.47 g/mol
LogP0.88
Rot. Bonds1

About 5-(bromomethyl)-3-chloropyrrolidin-2-one

5-(bromomethyl)-3-chloropyrrolidin-2-one (PubChem CID 141329357) has the molecular formula C5H7BrClNO and a molecular weight of 212.47 g/mol. Its IUPAC name is 5-(bromomethyl)-3-chloropyrrolidin-2-one.

Molecular Properties

Compound Name5-(bromomethyl)-3-chloropyrrolidin-2-one
PubChem CID141329357
Molecular FormulaC5H7BrClNO
Molecular Weight212.47 g/mol
Exact Mass210.94
IUPAC Name5-(bromomethyl)-3-chloropyrrolidin-2-one
SMILESO=C1NC(CBr)CC1Cl
InChIInChI=1S/C5H7BrClNO/c6-2-3-1-4(7)5(9)8-3/h3-4H,1-2H2,(H,8,9)
InChIKeyNLDNLBDBKOUIEW-UHFFFAOYSA-N
XLogP0.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.47
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-(bromomethyl)-3-chloropyrrolidin-2-one?
The IUPAC name of 5-(bromomethyl)-3-chloropyrrolidin-2-one (CID 141329357) is 5-(bromomethyl)-3-chloropyrrolidin-2-one.
What is the SMILES notation for 5-(bromomethyl)-3-chloropyrrolidin-2-one?
The canonical SMILES for 5-(bromomethyl)-3-chloropyrrolidin-2-one is O=C1NC(CBr)CC1Cl.
What is the InChIKey of 5-(bromomethyl)-3-chloropyrrolidin-2-one?
The InChIKey is NLDNLBDBKOUIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrClNO/c6-2-3-1-4(7)5(9)8-3/h3-4H,1-2H2,(H,8,9).
What are the key properties of 5-(bromomethyl)-3-chloropyrrolidin-2-one?
5-(bromomethyl)-3-chloropyrrolidin-2-one has a molecular weight of 212.47 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-chloropyrrolidin-2-one is sourced from PubChem (CID 141329357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).