3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one

C11H13BrN2O2 — CID 63789999

IUPAC3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2CCC(Br)C2=O)cn1
InChIInChI=1S/C11H13BrN2O2/c1-16-10-3-2-8(6-13-10)7-14-5-4-9(12)11(14)15/h2-3,6,9H,4-5,7H2,1H3
InChIKeyNAQHXWSCTIJVJV-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.59
Rot. Bonds3

About 3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one

3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one (PubChem CID 63789999) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one
PubChem CID63789999
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2CCC(Br)C2=O)cn1
InChIInChI=1S/C11H13BrN2O2/c1-16-10-3-2-8(6-13-10)7-14-5-4-9(12)11(14)15/h2-3,6,9H,4-5,7H2,1H3
InChIKeyNAQHXWSCTIJVJV-UHFFFAOYSA-N
XLogP1.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.59
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 3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one (CID 63789999) is 3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one is COc1ccc(CN2CCC(Br)C2=O)cn1.
What is the InChIKey of 3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one?
The InChIKey is NAQHXWSCTIJVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-16-10-3-2-8(6-13-10)7-14-5-4-9(12)11(14)15/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one?
3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one has a molecular weight of 285.14 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 63789999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).