5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one

C10H15BrN2O2 — CID 131169180

IUPAC5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one
SMILESO=C1CCC(N2CCC(Br)C2=O)CCN1
InChIInChI=1S/C10H15BrN2O2/c11-8-4-6-13(10(8)15)7-1-2-9(14)12-5-3-7/h7-8H,1-6H2,(H,12,14)
InChIKeyHVJNWTXWTZWJLI-UHFFFAOYSA-N
MW275.15 g/mol
LogP0.65
Rot. Bonds1

About 5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one

5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one (PubChem CID 131169180) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one.

Molecular Properties

Compound Name5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one
PubChem CID131169180
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one
SMILESO=C1CCC(N2CCC(Br)C2=O)CCN1
InChIInChI=1S/C10H15BrN2O2/c11-8-4-6-13(10(8)15)7-1-2-9(14)12-5-3-7/h7-8H,1-6H2,(H,12,14)
InChIKeyHVJNWTXWTZWJLI-UHFFFAOYSA-N
XLogP0.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 50.65
H-Bond Donors ≤ 51
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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4-piperidin-1-ylpiperidin-2-one
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3-(3-bromo-2-oxopyrrolidin-1-yl)-1-methylpyrrolidin-2-one
CID 106254149
5-hydroxyazepan-2-one
CID 14609266
5-sulfanylazepan-2-one
CID 87332653
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CID 12579051

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one?
The IUPAC name of 5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one (CID 131169180) is 5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one.
What is the SMILES notation for 5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one?
The canonical SMILES for 5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one is O=C1CCC(N2CCC(Br)C2=O)CCN1.
What is the InChIKey of 5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one?
The InChIKey is HVJNWTXWTZWJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c11-8-4-6-13(10(8)15)7-1-2-9(14)12-5-3-7/h7-8H,1-6H2,(H,12,14).
What are the key properties of 5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one?
5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one has a molecular weight of 275.15 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-oxopyrrolidin-1-yl)azepan-2-one is sourced from PubChem (CID 131169180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).