1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone

C13H15BrClNO — CID 80678246

IUPAC1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCC1CBr
InChIInChI=1S/C13H15BrClNO/c14-9-11-5-3-7-16(11)13(17)8-10-4-1-2-6-12(10)15/h1-2,4,6,11H,3,5,7-9H2
InChIKeyHBPWQVFBXAJHNX-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.27
Rot. Bonds3

About 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone

1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 80678246) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
PubChem CID80678246
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCC1CBr
InChIInChI=1S/C13H15BrClNO/c14-9-11-5-3-7-16(11)13(17)8-10-4-1-2-6-12(10)15/h1-2,4,6,11H,3,5,7-9H2
InChIKeyHBPWQVFBXAJHNX-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 136524926
1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 116639495
2-(2-chlorophenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
CID 163339600
1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80677921
2-(2-chlorophenyl)-1-[(2R)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 51855627
4-amino-1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 124699273
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61409223
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
2-(2,6-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260583
2-(2-chlorophenyl)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95383453
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80678156
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 55187621

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
The IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone (CID 80678246) is 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone.
What is the SMILES notation for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone is O=C(Cc1ccccc1Cl)N1CCCC1CBr.
What is the InChIKey of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
The InChIKey is HBPWQVFBXAJHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c14-9-11-5-3-7-16(11)13(17)8-10-4-1-2-6-12(10)15/h1-2,4,6,11H,3,5,7-9H2.
What are the key properties of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 316.63 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone is sourced from PubChem (CID 80678246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).