1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one

C14H15BrClNO2 — CID 107939107

IUPAC1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H15BrClNO2/c1-9(18)5-13-3-2-4-17(13)14(19)10-6-11(15)8-12(16)7-10/h6-8,13H,2-5H2,1H3
InChIKeyBUFWYJWDZPDAIJ-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.69
Rot. Bonds3

About 1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one

1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one (PubChem CID 107939107) has the molecular formula C14H15BrClNO2 and a molecular weight of 344.64 g/mol. Its IUPAC name is 1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one
PubChem CID107939107
Molecular FormulaC14H15BrClNO2
Molecular Weight344.64 g/mol
Exact Mass343.00
IUPAC Name1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H15BrClNO2/c1-9(18)5-13-3-2-4-17(13)14(19)10-6-11(15)8-12(16)7-10/h6-8,13H,2-5H2,1H3
InChIKeyBUFWYJWDZPDAIJ-UHFFFAOYSA-N
XLogP3.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3,5-dichlorobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541789
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974810
(3,5-dibromophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103909408
(3-bromo-5-chlorophenyl)-(2-methylazepan-1-yl)methanone
CID 114019994
1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938401
1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541105
methyl 2-[1-(3,5-dibromobenzoyl)piperidin-2-yl]acetate
CID 103908243
1-[1-(pyridine-4-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541349
(3-bromo-5-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107952466
(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107940961
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one (CID 107939107) is 1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one?
The InChIKey is BUFWYJWDZPDAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO2/c1-9(18)5-13-3-2-4-17(13)14(19)10-6-11(15)8-12(16)7-10/h6-8,13H,2-5H2,1H3.
What are the key properties of 1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one?
1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one has a molecular weight of 344.64 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 107939107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).