(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone

C13H15Br2NO — CID 80668298

IUPAC(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCC(CBr)C1
InChIInChI=1S/C13H15Br2NO/c1-9-2-3-11(15)6-12(9)13(17)16-5-4-10(7-14)8-16/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyDSGOSPXHVBUQLI-UHFFFAOYSA-N
MW361.08 g/mol
LogP3.61
Rot. Bonds2

About (5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone

(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone (PubChem CID 80668298) has the molecular formula C13H15Br2NO and a molecular weight of 361.08 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
PubChem CID80668298
Molecular FormulaC13H15Br2NO
Molecular Weight361.08 g/mol
Exact Mass358.95
IUPAC Name(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCC(CBr)C1
InChIInChI=1S/C13H15Br2NO/c1-9-2-3-11(15)6-12(9)13(17)16-5-4-10(7-14)8-16/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyDSGOSPXHVBUQLI-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.08
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 65309140
(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730
(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510
[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
CID 82890430
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81478415
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370584
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone (CID 80668298) is (5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone is Cc1ccc(Br)cc1C(=O)N1CCC(CBr)C1.
What is the InChIKey of (5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DSGOSPXHVBUQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO/c1-9-2-3-11(15)6-12(9)13(17)16-5-4-10(7-14)8-16/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of (5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone?
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 361.08 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 80668298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).