[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone

C12H12Br2ClNO — CID 107941005

IUPAC[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1Br)N1CCCC1CCl
InChIInChI=1S/C12H12Br2ClNO/c13-8-3-4-10(11(14)6-8)12(17)16-5-1-2-9(16)7-15/h3-4,6,9H,1-2,5,7H2
InChIKeySZUVEAOALLCQAO-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.05
Rot. Bonds2

About [2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone

[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone (PubChem CID 107941005) has the molecular formula C12H12Br2ClNO and a molecular weight of 381.50 g/mol. Its IUPAC name is [2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
PubChem CID107941005
Molecular FormulaC12H12Br2ClNO
Molecular Weight381.50 g/mol
Exact Mass378.90
IUPAC Name[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1Br)N1CCCC1CCl
InChIInChI=1S/C12H12Br2ClNO/c13-8-3-4-10(11(14)6-8)12(17)16-5-1-2-9(16)7-15/h3-4,6,9H,1-2,5,7H2
InChIKeySZUVEAOALLCQAO-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'}

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Related Compounds

[2-(chloromethyl)pyrrolidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114375617
[3-(chloromethyl)morpholin-4-yl]-(2,4-dibromophenyl)methanone
CID 107941454
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956228
(2-bromo-4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99634668
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974810
(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104916302
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370095
1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541105

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone?
The IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone (CID 107941005) is [2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone is O=C(c1ccc(Br)cc1Br)N1CCCC1CCl.
What is the InChIKey of [2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone?
The InChIKey is SZUVEAOALLCQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2ClNO/c13-8-3-4-10(11(14)6-8)12(17)16-5-1-2-9(16)7-15/h3-4,6,9H,1-2,5,7H2.
What are the key properties of [2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone?
[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-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]-(2,4-dibromophenyl)methanone is sourced from PubChem (CID 107941005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).