1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one

C12H14BrIN2O — CID 114261349

IUPAC1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one
SMILESCNC1CCCN(c2ccc(I)cc2Br)C1=O
InChIInChI=1S/C12H14BrIN2O/c1-15-10-3-2-6-16(12(10)17)11-5-4-8(14)7-9(11)13/h4-5,7,10,15H,2-3,6H2,1H3
InChIKeyRUGJUQVQRQWDLU-UHFFFAOYSA-N
MW409.07 g/mol
LogP2.77
Rot. Bonds2

About 1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one

1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one (PubChem CID 114261349) has the molecular formula C12H14BrIN2O and a molecular weight of 409.07 g/mol. Its IUPAC name is 1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one
PubChem CID114261349
Molecular FormulaC12H14BrIN2O
Molecular Weight409.07 g/mol
Exact Mass407.93
IUPAC Name1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one
SMILESCNC1CCCN(c2ccc(I)cc2Br)C1=O
InChIInChI=1S/C12H14BrIN2O/c1-15-10-3-2-6-16(12(10)17)11-5-4-8(14)7-9(11)13/h4-5,7,10,15H,2-3,6H2,1H3
InChIKeyRUGJUQVQRQWDLU-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.07
LogP ≤ 52.77
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

1-(2-bromo-5-chloro-4-methylphenyl)-3-(methylamino)piperidin-2-one
CID 113445697
3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 114002202
1-(4-bromo-3,5-dimethylphenyl)-3-(methylamino)piperidin-2-one
CID 107579697
3-(methylamino)-1-phenylazepan-2-one
CID 20589821
1-(4-chloro-2-iodophenyl)-3-(propan-2-ylamino)piperidin-2-one
CID 107639769
1-(5-chloroquinolin-8-yl)-3-(methylamino)piperidin-2-one
CID 116785595
3-(methylamino)-1-pyrimidin-5-ylpiperidin-2-one
CID 107590126
1-(2,4-dibromo-5-methoxyphenyl)-3-(ethylamino)piperidin-2-one
CID 103416948
3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107810418
1-(2-bromo-4-iodophenyl)-4-hydroxypyrrolidin-2-one
CID 168703521
[1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid
CID 155415178
3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile
CID 107794215

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one?
The IUPAC name of 1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one (CID 114261349) is 1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one.
What is the SMILES notation for 1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one?
The canonical SMILES for 1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one is CNC1CCCN(c2ccc(I)cc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one?
The InChIKey is RUGJUQVQRQWDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN2O/c1-15-10-3-2-6-16(12(10)17)11-5-4-8(14)7-9(11)13/h4-5,7,10,15H,2-3,6H2,1H3.
What are the key properties of 1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one?
1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one has a molecular weight of 409.07 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one is sourced from PubChem (CID 114261349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).