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

C10H16BrNO2 — CID 63788760

IUPAC3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1CC1CCOCC1
InChIInChI=1S/C10H16BrNO2/c11-9-1-4-12(10(9)13)7-8-2-5-14-6-3-8/h8-9H,1-7H2
InChIKeyGCFJQIYTJCNKSX-UHFFFAOYSA-N
MW262.15 g/mol
LogP1.41
Rot. Bonds2

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

3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one (PubChem CID 63788760) has the molecular formula C10H16BrNO2 and a molecular weight of 262.15 g/mol. Its IUPAC name is 3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one
PubChem CID63788760
Molecular FormulaC10H16BrNO2
Molecular Weight262.15 g/mol
Exact Mass261.04
IUPAC Name3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1CC1CCOCC1
InChIInChI=1S/C10H16BrNO2/c11-9-1-4-12(10(9)13)7-8-2-5-14-6-3-8/h8-9H,1-7H2
InChIKeyGCFJQIYTJCNKSX-UHFFFAOYSA-N
XLogP1.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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3-bromo-1-(oxan-4-yl)pyrrolidin-2-one
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CID 113252427
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CID 64881332
1-(2-aminophenyl)-3-(oxan-4-ylmethyl)imidazolidin-2-one
CID 115512912
3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one
CID 64584028
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CID 122244931

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one (CID 63788760) is 3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one is O=C1C(Br)CCN1CC1CCOCC1.
What is the InChIKey of 3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one?
The InChIKey is GCFJQIYTJCNKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO2/c11-9-1-4-12(10(9)13)7-8-2-5-14-6-3-8/h8-9H,1-7H2.
What are the key properties of 3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one?
3-bromo-1-(oxan-4-ylmethyl)pyrrolidin-2-one has a molecular weight of 262.15 g/mol, XLogP of 1.41, 2 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-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 63788760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).