(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C11H11BrINO2 — CID 79029701

IUPAC(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1I)N1CC[C@H](O)C1
InChIInChI=1S/C11H11BrINO2/c12-7-1-2-10(13)9(5-7)11(16)14-4-3-8(15)6-14/h1-2,5,8,15H,3-4,6H2/t8-/m0/s1
InChIKeyKOLBHDPZWAEPCV-QMMMGPOBSA-N
MW396.02 g/mol
LogP2.26
Rot. Bonds1

About (5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 79029701) has the molecular formula C11H11BrINO2 and a molecular weight of 396.02 g/mol. Its IUPAC name is (5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID79029701
Molecular FormulaC11H11BrINO2
Molecular Weight396.02 g/mol
Exact Mass394.90
IUPAC Name(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1I)N1CC[C@H](O)C1
InChIInChI=1S/C11H11BrINO2/c12-7-1-2-10(13)9(5-7)11(16)14-4-3-8(15)6-14/h1-2,5,8,15H,3-4,6H2/t8-/m0/s1
InChIKeyKOLBHDPZWAEPCV-QMMMGPOBSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.02
LogP ≤ 52.26
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

(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
(3-hydroxypyrrolidin-1-yl)-(2-iodophenyl)methanone
CID 55211972
(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103602631
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103806414
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807105
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
(2,5-dibromothiophen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103745564
(5-bromo-2-iodophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 113232778
[2-(1-aminoethyl)morpholin-4-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807808
(2-amino-5-bromophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107223766
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 79029701) is (5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cc(Br)ccc1I)N1CC[C@H](O)C1.
What is the InChIKey of (5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is KOLBHDPZWAEPCV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BrINO2/c12-7-1-2-10(13)9(5-7)11(16)14-4-3-8(15)6-14/h1-2,5,8,15H,3-4,6H2/t8-/m0/s1.
What are the key properties of (5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 396.02 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79029701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).