(2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

C13H15Br2NO3 — CID 103533835

IUPAC(2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(Br)ccc2Br)CC1OC
InChIInChI=1S/C13H15Br2NO3/c1-18-11-6-16(7-12(11)19-2)13(17)9-5-8(14)3-4-10(9)15/h3-5,11-12H,6-7H2,1-2H3
InChIKeySUDJEGFZKVWXBS-UHFFFAOYSA-N
MW393.08 g/mol
LogP2.70
Rot. Bonds3

About (2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

(2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (PubChem CID 103533835) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is (2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
PubChem CID103533835
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Name(2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(Br)ccc2Br)CC1OC
InChIInChI=1S/C13H15Br2NO3/c1-18-11-6-16(7-12(11)19-2)13(17)9-5-8(14)3-4-10(9)15/h3-5,11-12H,6-7H2,1-2H3
InChIKeySUDJEGFZKVWXBS-UHFFFAOYSA-N
XLogP2.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530150
(5-bromo-2-fluorophenyl)-(3-methoxyazetidin-1-yl)methanone
CID 157010623
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
(2,5-dibromophenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114237331
(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114372546
(2,4-dibromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 103883074
(5-amino-2,4-dimethylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530181
(3,4-dimethoxypyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103579414
1-(2,5-dibromobenzoyl)pyrrolidine-3-carboxamide
CID 104919326
1-[1-(2-bromo-5-methoxybenzoyl)azetidin-3-yl]pyrrolidine-2,5-dione
CID 91625264
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The IUPAC name of (2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (CID 103533835) is (2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is COC1CN(C(=O)c2cc(Br)ccc2Br)CC1OC.
What is the InChIKey of (2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The InChIKey is SUDJEGFZKVWXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-18-11-6-16(7-12(11)19-2)13(17)9-5-8(14)3-4-10(9)15/h3-5,11-12H,6-7H2,1-2H3.
What are the key properties of (2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
(2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone has a molecular weight of 393.08 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103533835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).