3-bromo-1-(oxan-4-yl)pyrrolidin-2-one

C9H14BrNO2 — CID 63788054

IUPAC3-bromo-1-(oxan-4-yl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1C1CCOCC1
InChIInChI=1S/C9H14BrNO2/c10-8-1-4-11(9(8)12)7-2-5-13-6-3-7/h7-8H,1-6H2
InChIKeyDJIPXYRQUTZFGT-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.16
Rot. Bonds1

About 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one

3-bromo-1-(oxan-4-yl)pyrrolidin-2-one (PubChem CID 63788054) has the molecular formula C9H14BrNO2 and a molecular weight of 248.12 g/mol. Its IUPAC name is 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(oxan-4-yl)pyrrolidin-2-one
PubChem CID63788054
Molecular FormulaC9H14BrNO2
Molecular Weight248.12 g/mol
Exact Mass247.02
IUPAC Name3-bromo-1-(oxan-4-yl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1C1CCOCC1
InChIInChI=1S/C9H14BrNO2/c10-8-1-4-11(9(8)12)7-2-5-13-6-3-7/h7-8H,1-6H2
InChIKeyDJIPXYRQUTZFGT-UHFFFAOYSA-N
XLogP1.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.16
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-bromo-1-(oxan-4-yl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one (CID 63788054) is 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one is O=C1C(Br)CCN1C1CCOCC1.
What is the InChIKey of 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one?
The InChIKey is DJIPXYRQUTZFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO2/c10-8-1-4-11(9(8)12)7-2-5-13-6-3-7/h7-8H,1-6H2.
What are the key properties of 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one?
3-bromo-1-(oxan-4-yl)pyrrolidin-2-one has a molecular weight of 248.12 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(oxan-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 63788054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).