1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone

C14H18BrNO — CID 83988263

IUPAC1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone
SMILESCc1cc(Br)c(C(=O)CN2CCCC2)cc1C
InChIInChI=1S/C14H18BrNO/c1-10-7-12(13(15)8-11(10)2)14(17)9-16-5-3-4-6-16/h7-8H,3-6,9H2,1-2H3
InChIKeyLQVYCFKBTXCPKC-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.34
Rot. Bonds3

About 1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone

1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone (PubChem CID 83988263) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone
PubChem CID83988263
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone
SMILESCc1cc(Br)c(C(=O)CN2CCCC2)cc1C
InChIInChI=1S/C14H18BrNO/c1-10-7-12(13(15)8-11(10)2)14(17)9-16-5-3-4-6-16/h7-8H,3-6,9H2,1-2H3
InChIKeyLQVYCFKBTXCPKC-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875
1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862157
1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 83988773
2-morpholin-4-yl-1-(2,4,5-trimethylphenyl)ethanone
CID 43219459
1-(1,4-dimethylpyrrol-3-yl)-2-piperidin-1-ylethanone
CID 18719868
1-(5-chloro-2-methoxy-4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 82053056
1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone
CID 83988808
2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 43219868
1-(2,5-dibromothiophen-3-yl)-2-piperidin-1-ylethanone
CID 43227146
1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one
CID 102889618
2-(4-propan-2-ylpiperazin-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 43797246
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-2-piperidin-1-ylethanone
CID 82053751

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone (CID 83988263) is 1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone is Cc1cc(Br)c(C(=O)CN2CCCC2)cc1C.
What is the InChIKey of 1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone?
The InChIKey is LQVYCFKBTXCPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-10-7-12(13(15)8-11(10)2)14(17)9-16-5-3-4-6-16/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone?
1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone has a molecular weight of 296.21 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 83988263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).