(5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C13H16BrIN2O2 — CID 43391591

IUPAC(5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1I)N1CCN(CCO)CC1
InChIInChI=1S/C13H16BrIN2O2/c14-10-1-2-12(15)11(9-10)13(19)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2
InChIKeyGIELOOXGVGMMTJ-UHFFFAOYSA-N
MW439.09 g/mol
LogP1.80
Rot. Bonds3

About (5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 43391591) has the molecular formula C13H16BrIN2O2 and a molecular weight of 439.09 g/mol. Its IUPAC name is (5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID43391591
Molecular FormulaC13H16BrIN2O2
Molecular Weight439.09 g/mol
Exact Mass437.94
IUPAC Name(5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1I)N1CCN(CCO)CC1
InChIInChI=1S/C13H16BrIN2O2/c14-10-1-2-12(15)11(9-10)13(19)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2
InChIKeyGIELOOXGVGMMTJ-UHFFFAOYSA-N
XLogP1.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.09
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769373
(4-bromo-2-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226663
2-[4-(5-bromo-2-iodobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 31426765
(4-bromophenyl)-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methanone
CID 78842568
(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
CID 113265244
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
(5-bromo-2-iodophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 113232778
(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029701
(4-bromo-2-hydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62890375
(2-amino-5-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55083080
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43391607
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 107730346

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 43391591) is (5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(c1cc(Br)ccc1I)N1CCN(CCO)CC1.
What is the InChIKey of (5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is GIELOOXGVGMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrIN2O2/c14-10-1-2-12(15)11(9-10)13(19)17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8H2.
What are the key properties of (5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 439.09 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 43391591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).