1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one

C12H13BrN2O — CID 168684837

IUPAC1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2c(C)ccnc2Br)C1
InChIInChI=1S/C12H13BrN2O/c1-3-9-6-10(16)15(7-9)11-8(2)4-5-14-12(11)13/h3-5,9H,1,6-7H2,2H3
InChIKeyQVKZMPZEVUSBME-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.69
Rot. Bonds2

About 1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one

1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168684837) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one
PubChem CID168684837
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2c(C)ccnc2Br)C1
InChIInChI=1S/C12H13BrN2O/c1-3-9-6-10(16)15(7-9)11-8(2)4-5-14-12(11)13/h3-5,9H,1,6-7H2,2H3
InChIKeyQVKZMPZEVUSBME-UHFFFAOYSA-N
XLogP2.69
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168684838
1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685536
1-(4-bromopyrimidin-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686679
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
1-(3-bromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686184
4-ethenyl-1-pyrimidin-2-ylpyrrolidin-2-one
CID 168686694
4-ethenyl-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168684777
1-(5,6-dibromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686161
6-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-2-one
CID 168686542
1-(5-bromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685937
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-N,3-dimethylbenzamide
CID 168684989
1-[4-(aminomethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one
CID 168685445

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one (CID 168684837) is 1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2c(C)ccnc2Br)C1.
What is the InChIKey of 1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is QVKZMPZEVUSBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-3-9-6-10(16)15(7-9)11-8(2)4-5-14-12(11)13/h3-5,9H,1,6-7H2,2H3.
What are the key properties of 1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one?
1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 281.15 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168684837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).