[1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone

C18H16BrNO2 — CID 110357642

IUPAC[1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C18H16BrNO2/c19-15-9-4-8-14(12-15)18(22)20-11-5-10-16(20)17(21)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2
InChIKeyWBKXGCZVTVITPS-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.94
Rot. Bonds3

About [1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone

[1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone (PubChem CID 110357642) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is [1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
PubChem CID110357642
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Name[1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C18H16BrNO2/c19-15-9-4-8-14(12-15)18(22)20-11-5-10-16(20)17(21)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2
InChIKeyWBKXGCZVTVITPS-UHFFFAOYSA-N
XLogP3.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357643
[1-(3-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357636
(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
[1-(2-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357641
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
methyl (2R)-1-(3-bromobenzoyl)piperidine-2-carboxylate
CID 79833087
[1-(4-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357637
[(2S)-1-[(2S)-2-benzoylpyrrolidine-1-carbonyl]pyrrolidin-2-yl]-phenylmethanone
CID 176902068
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652
2-[1-(3-bromobenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79548256

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone?
The IUPAC name of [1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone (CID 110357642) is [1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone.
What is the SMILES notation for [1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone?
The canonical SMILES for [1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone is O=C(c1ccccc1)C1CCCN1C(=O)c1cccc(Br)c1.
What is the InChIKey of [1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone?
The InChIKey is WBKXGCZVTVITPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c19-15-9-4-8-14(12-15)18(22)20-11-5-10-16(20)17(21)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2.
What are the key properties of [1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone?
[1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone has a molecular weight of 358.24 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone is sourced from PubChem (CID 110357642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).