(2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone

C14H17BrClNO — CID 113230336

IUPAC(2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C14H17BrClNO/c1-9(2)13-4-3-7-17(13)14(18)11-8-10(16)5-6-12(11)15/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyCPRZZXLCJGOYOU-UHFFFAOYSA-N
MW330.65 g/mol
LogP4.36
Rot. Bonds2

About (2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone

(2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 113230336) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is (2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID113230336
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name(2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C14H17BrClNO/c1-9(2)13-4-3-7-17(13)14(18)11-8-10(16)5-6-12(11)15/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyCPRZZXLCJGOYOU-UHFFFAOYSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 62734387
[2-(1-aminoethyl)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone;hydrochloride
CID 119436502
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119469020
1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile
CID 114027649
[2-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119436610
(2-bromo-5-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022948
(5-fluoro-2-hydroxyphenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 113281661
(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 103754939
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
1-(2-bromo-5-chlorobenzoyl)-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 78864334
1-(2-bromo-5-chlorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78865044
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956228

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone (CID 113230336) is (2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCCN1C(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of (2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is CPRZZXLCJGOYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-9(2)13-4-3-7-17(13)14(18)11-8-10(16)5-6-12(11)15/h5-6,8-9,13H,3-4,7H2,1-2H3.
What are the key properties of (2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
(2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 330.65 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 113230336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).