[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone

C12H13Br2NO — CID 80667449

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCC(CBr)C1
InChIInChI=1S/C12H13Br2NO/c13-7-9-4-5-15(8-9)12(16)10-2-1-3-11(14)6-10/h1-3,6,9H,4-5,7-8H2
InChIKeyHSMXVNJUGNSXDH-UHFFFAOYSA-N
MW347.05 g/mol
LogP3.31
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone (PubChem CID 80667449) has the molecular formula C12H13Br2NO and a molecular weight of 347.05 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
PubChem CID80667449
Molecular FormulaC12H13Br2NO
Molecular Weight347.05 g/mol
Exact Mass344.94
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCC(CBr)C1
InChIInChI=1S/C12H13Br2NO/c13-7-9-4-5-15(8-9)12(16)10-2-1-3-11(14)6-10/h1-3,6,9H,4-5,7-8H2
InChIKeyHSMXVNJUGNSXDH-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.05
LogP ≤ 53.31
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)azetidin-1-yl]-(3-bromophenyl)methanone
CID 130531463
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 80668330
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677696
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080
(3-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
[4-(bromomethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 80677526
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549
[3-(bromomethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 80666702

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone (CID 80667449) is [3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone is O=C(c1cccc(Br)c1)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone?
The InChIKey is HSMXVNJUGNSXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO/c13-7-9-4-5-15(8-9)12(16)10-2-1-3-11(14)6-10/h1-3,6,9H,4-5,7-8H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone has a molecular weight of 347.05 g/mol, XLogP of 3.31, 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-bromophenyl)methanone is sourced from PubChem (CID 80667449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).