3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one

C14H17BrN2O — CID 63790358

IUPAC3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H17BrN2O/c15-13-7-10-17(14(13)18)12-5-3-11(4-6-12)16-8-1-2-9-16/h3-6,13H,1-2,7-10H2
InChIKeyBWHXDDQBCWHVQS-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.79
Rot. Bonds2

About 3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one

3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one (PubChem CID 63790358) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
PubChem CID63790358
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H17BrN2O/c15-13-7-10-17(14(13)18)12-5-3-11(4-6-12)16-8-1-2-9-16/h3-6,13H,1-2,7-10H2
InChIKeyBWHXDDQBCWHVQS-UHFFFAOYSA-N
XLogP2.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one (CID 63790358) is 3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one is O=C1C(Br)CCN1c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one?
The InChIKey is BWHXDDQBCWHVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-13-7-10-17(14(13)18)12-5-3-11(4-6-12)16-8-1-2-9-16/h3-6,13H,1-2,7-10H2.
What are the key properties of 3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one?
3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one has a molecular weight of 309.21 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 63790358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).