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

C12H12Br3NO — CID 107974926

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCC(CBr)C1
InChIInChI=1S/C12H12Br3NO/c13-6-8-1-2-16(7-8)12(17)9-3-10(14)5-11(15)4-9/h3-5,8H,1-2,6-7H2
InChIKeyMYNUIBZIQYMFNN-UHFFFAOYSA-N
MW425.95 g/mol
LogP4.07
Rot. Bonds2

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

[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone (PubChem CID 107974926) has the molecular formula C12H12Br3NO and a molecular weight of 425.95 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
PubChem CID107974926
Molecular FormulaC12H12Br3NO
Molecular Weight425.95 g/mol
Exact Mass422.85
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCC(CBr)C1
InChIInChI=1S/C12H12Br3NO/c13-6-8-1-2-16(7-8)12(17)9-3-10(14)5-11(15)4-9/h3-5,8H,1-2,6-7H2
InChIKeyMYNUIBZIQYMFNN-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.07
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

[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022950
(3,5-dibromophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107980414
(3-bromo-5-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 103826985
(3,5-dibromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103909359
[3-(bromomethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 80666702
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 80668330
(3-aminopyrrolidin-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 62067197
[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80678679
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
CID 107973543

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone (CID 107974926) is [3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone is O=C(c1cc(Br)cc(Br)c1)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
The InChIKey is MYNUIBZIQYMFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br3NO/c13-6-8-1-2-16(7-8)12(17)9-3-10(14)5-11(15)4-9/h3-5,8H,1-2,6-7H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone has a molecular weight of 425.95 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone is sourced from PubChem (CID 107974926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).