(2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H13BrINO2 — CID 104955450

IUPAC(2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(I)ccc1Br)N1CCC[C@H]1CO
InChIInChI=1S/C12H13BrINO2/c13-11-4-3-8(14)6-10(11)12(17)15-5-1-2-9(15)7-16/h3-4,6,9,16H,1-2,5,7H2/t9-/m0/s1
InChIKeyUZNHZIFUPZDSCS-VIFPVBQESA-N
MW410.05 g/mol
LogP2.65
Rot. Bonds2

About (2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 104955450) has the molecular formula C12H13BrINO2 and a molecular weight of 410.05 g/mol. Its IUPAC name is (2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID104955450
Molecular FormulaC12H13BrINO2
Molecular Weight410.05 g/mol
Exact Mass408.92
IUPAC Name(2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(I)ccc1Br)N1CCC[C@H]1CO
InChIInChI=1S/C12H13BrINO2/c13-11-4-3-8(14)6-10(11)12(17)15-5-1-2-9(15)7-16/h3-4,6,9,16H,1-2,5,7H2/t9-/m0/s1
InChIKeyUZNHZIFUPZDSCS-VIFPVBQESA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.05
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104916302
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
(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
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955443
[2-(chloromethyl)pyrrolidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114375617
1-(2-bromo-5-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280797
(2,5-dibromothiophen-3-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956215
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 104955450) is (2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(I)ccc1Br)N1CCC[C@H]1CO.
What is the InChIKey of (2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UZNHZIFUPZDSCS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrINO2/c13-11-4-3-8(14)6-10(11)12(17)15-5-1-2-9(15)7-16/h3-4,6,9,16H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of (2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 410.05 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 104955450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).