2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one

C14H17BrN2O — CID 135044486

IUPAC2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(Br)=C(NCc2ccccn2)C1
InChIInChI=1S/C14H17BrN2O/c1-14(2)7-11(13(15)12(18)8-14)17-9-10-5-3-4-6-16-10/h3-6,17H,7-9H2,1-2H3
InChIKeyBDHQLQCUFUEDPC-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.17
Rot. Bonds3

About 2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one

2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one (PubChem CID 135044486) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one
PubChem CID135044486
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(Br)=C(NCc2ccccn2)C1
InChIInChI=1S/C14H17BrN2O/c1-14(2)7-11(13(15)12(18)8-14)17-9-10-5-3-4-6-16-10/h3-6,17H,7-9H2,1-2H3
InChIKeyBDHQLQCUFUEDPC-UHFFFAOYSA-N
XLogP3.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one?
The IUPAC name of 2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one (CID 135044486) is 2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one?
The canonical SMILES for 2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one is CC1(C)CC(=O)C(Br)=C(NCc2ccccn2)C1.
What is the InChIKey of 2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one?
The InChIKey is BDHQLQCUFUEDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-14(2)7-11(13(15)12(18)8-14)17-9-10-5-3-4-6-16-10/h3-6,17H,7-9H2,1-2H3.
What are the key properties of 2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one?
2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one has a molecular weight of 309.21 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5-dimethyl-3-(pyridin-2-ylmethylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 135044486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).