(2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone

C13H15BrINO2 — CID 113364278

IUPAC(2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc(I)ccc2Br)CC1
InChIInChI=1S/C13H15BrINO2/c1-13(18)4-6-16(7-5-13)12(17)10-8-9(15)2-3-11(10)14/h2-3,8,18H,4-7H2,1H3
InChIKeyNBAXVUBPCAIIRZ-UHFFFAOYSA-N
MW424.08 g/mol
LogP3.04
Rot. Bonds1

About (2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone

(2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 113364278) has the molecular formula C13H15BrINO2 and a molecular weight of 424.08 g/mol. Its IUPAC name is (2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID113364278
Molecular FormulaC13H15BrINO2
Molecular Weight424.08 g/mol
Exact Mass422.93
IUPAC Name(2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc(I)ccc2Br)CC1
InChIInChI=1S/C13H15BrINO2/c1-13(18)4-6-16(7-5-13)12(17)10-8-9(15)2-3-11(10)14/h2-3,8,18H,4-7H2,1H3
InChIKeyNBAXVUBPCAIIRZ-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.08
LogP ≤ 53.04
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-bromo-5-iodophenyl)-piperidin-1-ylmethanone
CID 103988956
(2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 103994516
(2-bromo-4-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103766520
(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096176
(5-amino-2-bromophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210502
1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492
4-bromo-3-(4,4-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 62922553
azetidin-1-yl-(2-bromo-4-iodophenyl)methanone
CID 172647054
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103134
(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81112363
(2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 103997408

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 113364278) is (2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)c2cc(I)ccc2Br)CC1.
What is the InChIKey of (2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is NBAXVUBPCAIIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrINO2/c1-13(18)4-6-16(7-5-13)12(17)10-8-9(15)2-3-11(10)14/h2-3,8,18H,4-7H2,1H3.
What are the key properties of (2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
(2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 424.08 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 113364278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).