(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone

C13H16BrNO2 — CID 103533814

IUPAC(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cccc(Br)c2C)C1
InChIInChI=1S/C13H16BrNO2/c1-9-11(4-3-5-12(9)14)13(16)15-7-6-10(8-15)17-2/h3-5,10H,6-8H2,1-2H3
InChIKeyBOXVQIRASSUYDX-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.62
Rot. Bonds2

About (3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone

(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 103533814) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID103533814
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cccc(Br)c2C)C1
InChIInChI=1S/C13H16BrNO2/c1-9-11(4-3-5-12(9)14)13(16)15-7-6-10(8-15)17-2/h3-5,10H,6-8H2,1-2H3
InChIKeyBOXVQIRASSUYDX-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451
(3-hydroxy-2-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 82829162
[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537001
(8-bromonaphthalen-1-yl)-(4-methoxypiperidin-1-yl)methanone
CID 171661899
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
(2-bromofuran-3-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 106854462
(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371650
(3-methoxypyrrolidin-1-yl)-(1,2,3,4-tetrahydroquinoxalin-5-yl)methanone
CID 103533851
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532722
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone (CID 103533814) is (3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone is COC1CCN(C(=O)c2cccc(Br)c2C)C1.
What is the InChIKey of (3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is BOXVQIRASSUYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-11(4-3-5-12(9)14)13(16)15-7-6-10(8-15)17-2/h3-5,10H,6-8H2,1-2H3.
What are the key properties of (3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone?
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone has a molecular weight of 298.18 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103533814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).