(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone

C13H16BrNO2 — CID 50883166

IUPAC(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1c(Br)cc(C)cc1C(=O)N1CCCC1
InChIInChI=1S/C13H16BrNO2/c1-9-7-10(12(17-2)11(14)8-9)13(16)15-5-3-4-6-15/h7-8H,3-6H2,1-2H3
InChIKeyCGNOELSJHREBLD-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.00
Rot. Bonds2

About (3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone

(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 50883166) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID50883166
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1c(Br)cc(C)cc1C(=O)N1CCCC1
InChIInChI=1S/C13H16BrNO2/c1-9-7-10(12(17-2)11(14)8-9)13(16)15-5-3-4-6-15/h7-8H,3-6H2,1-2H3
InChIKeyCGNOELSJHREBLD-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 50882656
(2,3-dibromo-5-methylphenyl)-piperidin-1-ylmethanone
CID 164895720
cyclopropyl-[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806493
(3-bromo-5-ethyl-2-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 50882665
(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 172646588
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808590
2-amino-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82623539
(3-bromo-2-methoxy-5-propan-2-ylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 50883206
(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
CID 82183793
(5-amino-2,3-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 82183619
3-bromo-2-methoxy-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 65374549

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone (CID 50883166) is (3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone is COc1c(Br)cc(C)cc1C(=O)N1CCCC1.
What is the InChIKey of (3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is CGNOELSJHREBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-7-10(12(17-2)11(14)8-9)13(16)15-5-3-4-6-15/h7-8H,3-6H2,1-2H3.
What are the key properties of (3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone?
(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 298.18 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50883166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).