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

C13H16BrNO2 — CID 107982633

IUPAC(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cccc(C)c2Br)C1
InChIInChI=1S/C13H16BrNO2/c1-9-4-3-5-11(12(9)14)13(16)15-7-6-10(8-15)17-2/h3-5,10H,6-8H2,1-2H3
InChIKeyPDZNBHUEDXCCJI-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.62
Rot. Bonds2

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

(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 107982633) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID107982633
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cccc(C)c2Br)C1
InChIInChI=1S/C13H16BrNO2/c1-9-4-3-5-11(12(9)14)13(16)15-7-6-10(8-15)17-2/h3-5,10H,6-8H2,1-2H3
InChIKeyPDZNBHUEDXCCJI-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

(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
CID 114023943
(2-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339182
(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300623
(2-bromofuran-3-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 106854462
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647311
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 107984073

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone (CID 107982633) is (2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone is COC1CCN(C(=O)c2cccc(C)c2Br)C1.
What is the InChIKey of (2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is PDZNBHUEDXCCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-4-3-5-11(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 (2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone?
(2-bromo-3-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 (2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 107982633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).