1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one

C11H10Br2N2O — CID 168685536

IUPAC1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2c(Br)cncc2Br)C1
InChIInChI=1S/C11H10Br2N2O/c1-2-7-3-10(16)15(6-7)11-8(12)4-14-5-9(11)13/h2,4-5,7H,1,3,6H2
InChIKeyGCOQJFXNUPBNHQ-UHFFFAOYSA-N
MW346.02 g/mol
LogP3.15
Rot. Bonds2

About 1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one

1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168685536) has the molecular formula C11H10Br2N2O and a molecular weight of 346.02 g/mol. Its IUPAC name is 1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one
PubChem CID168685536
Molecular FormulaC11H10Br2N2O
Molecular Weight346.02 g/mol
Exact Mass343.92
IUPAC Name1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2c(Br)cncc2Br)C1
InChIInChI=1S/C11H10Br2N2O/c1-2-7-3-10(16)15(6-7)11-8(12)4-14-5-9(11)13/h2,4-5,7H,1,3,6H2
InChIKeyGCOQJFXNUPBNHQ-UHFFFAOYSA-N
XLogP3.15
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.02
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one (CID 168685536) is 1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2c(Br)cncc2Br)C1.
What is the InChIKey of 1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is GCOQJFXNUPBNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N2O/c1-2-7-3-10(16)15(6-7)11-8(12)4-14-5-9(11)13/h2,4-5,7H,1,3,6H2.
What are the key properties of 1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one?
1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 346.02 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168685536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).