[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone

C13H17BrN2O — CID 102788335

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CCC(C)C1CBr
InChIInChI=1S/C13H17BrN2O/c1-9-5-7-16(12(9)8-14)13(17)11-4-3-6-15-10(11)2/h3-4,6,9,12H,5,7-8H2,1-2H3
InChIKeyBGKKEVDSFSUPQA-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.64
Rot. Bonds2

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 102788335) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
PubChem CID102788335
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CCC(C)C1CBr
InChIInChI=1S/C13H17BrN2O/c1-9-5-7-16(12(9)8-14)13(17)11-4-3-6-15-10(11)2/h3-4,6,9,12H,5,7-8H2,1-2H3
InChIKeyBGKKEVDSFSUPQA-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 102787656
[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 80658457
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 102737995
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 102788270
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 102787927
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 102788284
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677764
(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
CID 114025288
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 102787642
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333631
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 102788006

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone (CID 102788335) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone is Cc1ncccc1C(=O)N1CCC(C)C1CBr.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is BGKKEVDSFSUPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9-5-7-16(12(9)8-14)13(17)11-4-3-6-15-10(11)2/h3-4,6,9,12H,5,7-8H2,1-2H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 297.20 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 102788335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).