(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone

C13H17BrN2O — CID 103754939

IUPAC(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1ccnc(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-9(2)11-4-3-7-16(11)13(17)10-5-6-15-12(14)8-10/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyRUMCXPALYSBZCN-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.10
Rot. Bonds2

About (2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone

(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 103754939) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID103754939
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1ccnc(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-9(2)11-4-3-7-16(11)13(17)10-5-6-15-12(14)8-10/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyRUMCXPALYSBZCN-UHFFFAOYSA-N
XLogP3.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103933017
(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 103754999
1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile
CID 114037441
(5-bromo-2-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 62998965
(2-bromo-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103754387
(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103755682
(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 103752700
N-[1-(2-bromopyridine-4-carbonyl)piperidin-4-yl]-2-methylpropanamide
CID 103752412
(2-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322
[4-(dimethylamino)phenyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 110744503
(2-amino-3-fluoro-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 105386742
(2-bromo-4-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832524

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone (CID 103754939) is (2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCCN1C(=O)c1ccnc(Br)c1.
What is the InChIKey of (2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is RUMCXPALYSBZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9(2)11-4-3-7-16(11)13(17)10-5-6-15-12(14)8-10/h5-6,8-9,11H,3-4,7H2,1-2H3.
What are the key properties of (2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 297.20 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103754939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).