3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one

C14H17BrClNO — CID 58222122

IUPAC3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Cc1cc(Cl)ccc1Br)C(=O)N1CCCC1
InChIInChI=1S/C14H17BrClNO/c1-10(14(18)17-6-2-3-7-17)8-11-9-12(16)4-5-13(11)15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyKSNFODUWFANGPN-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.90
Rot. Bonds3

About 3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one

3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 58222122) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is 3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID58222122
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Cc1cc(Cl)ccc1Br)C(=O)N1CCCC1
InChIInChI=1S/C14H17BrClNO/c1-10(14(18)17-6-2-3-7-17)8-11-9-12(16)4-5-13(11)15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyKSNFODUWFANGPN-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-5-chlorophenyl)propan-2-ol
CID 117377789
3-(2,4-dichlorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563571
3-(4-chloro-2-methoxyphenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 142918406
2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid
CID 58222118
2-[2-(aminomethyl)-4-chlorophenoxy]-1-piperidin-1-ylpropan-1-one
CID 43324773
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
CID 125135434
(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-fluoro-6-(2-methylpropyl)phenyl]piperazin-1-yl]-2-methylpropan-1-one
CID 143044279
(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
CID 124692592
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78820444
3-(2-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 109378493
3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 70514709
3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 70514708

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one (CID 58222122) is 3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one is CC(Cc1cc(Cl)ccc1Br)C(=O)N1CCCC1.
What is the InChIKey of 3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KSNFODUWFANGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10(14(18)17-6-2-3-7-17)8-11-9-12(16)4-5-13(11)15/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of 3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 330.65 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 58222122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).