[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone

C12H12Br2ClNO — CID 107974810

IUPAC[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCC1CCl
InChIInChI=1S/C12H12Br2ClNO/c13-9-4-8(5-10(14)6-9)12(17)16-3-1-2-11(16)7-15/h4-6,11H,1-3,7H2
InChIKeyYVDZRPFEBLIRKL-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.05
Rot. Bonds2

About [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone

[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone (PubChem CID 107974810) has the molecular formula C12H12Br2ClNO and a molecular weight of 381.50 g/mol. Its IUPAC name is [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
PubChem CID107974810
Molecular FormulaC12H12Br2ClNO
Molecular Weight381.50 g/mol
Exact Mass378.90
IUPAC Name[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCC1CCl
InChIInChI=1S/C12H12Br2ClNO/c13-9-4-8(5-10(14)6-9)12(17)16-3-1-2-11(16)7-15/h4-6,11H,1-3,7H2
InChIKeyYVDZRPFEBLIRKL-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-dibromophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103909408
[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
(5-bromothiophen-3-yl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107965880
[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63394259
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107941005
(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80678250
[2-(chloromethyl)pyrrolidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114375617
1-[1-(3-bromo-5-chlorobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 107939107
[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone
CID 55186866

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
The IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone (CID 107974810) is [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone is O=C(c1cc(Br)cc(Br)c1)N1CCCC1CCl.
What is the InChIKey of [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
The InChIKey is YVDZRPFEBLIRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2ClNO/c13-9-4-8(5-10(14)6-9)12(17)16-3-1-2-11(16)7-15/h4-6,11H,1-3,7H2.
What are the key properties of [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone has a molecular weight of 381.50 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone is sourced from PubChem (CID 107974810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).