1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one

C14H18BrNO — CID 117020971

IUPAC1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one
SMILESCc1ccc(N2CC(=O)CCC2(C)C)c(Br)c1
InChIInChI=1S/C14H18BrNO/c1-10-4-5-13(12(15)8-10)16-9-11(17)6-7-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHZGODXWRBKITQT-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.71
Rot. Bonds1

About 1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one

1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one (PubChem CID 117020971) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one
PubChem CID117020971
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one
SMILESCc1ccc(N2CC(=O)CCC2(C)C)c(Br)c1
InChIInChI=1S/C14H18BrNO/c1-10-4-5-13(12(15)8-10)16-9-11(17)6-7-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHZGODXWRBKITQT-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one (CID 117020971) is 1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one is Cc1ccc(N2CC(=O)CCC2(C)C)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one?
The InChIKey is HZGODXWRBKITQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-10-4-5-13(12(15)8-10)16-9-11(17)6-7-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one?
1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one has a molecular weight of 296.21 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one is sourced from PubChem (CID 117020971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).