(E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one

C13H17BrN2O — CID 129061260

IUPAC(E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one
SMILESCC(C)(C)CC(=O)/C=C/c1cc(Br)cnc1N
InChIInChI=1S/C13H17BrN2O/c1-13(2,3)7-11(17)5-4-9-6-10(14)8-16-12(9)15/h4-6,8H,7H2,1-3H3,(H2,15,16)/b5-4+
InChIKeyOXJORPXCTJZACH-SNAWJCMRSA-N
MW297.20 g/mol
LogP3.44
Rot. Bonds3

About (E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one

(E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one (PubChem CID 129061260) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one
PubChem CID129061260
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one
SMILESCC(C)(C)CC(=O)/C=C/c1cc(Br)cnc1N
InChIInChI=1S/C13H17BrN2O/c1-13(2,3)7-11(17)5-4-9-6-10(14)8-16-12(9)15/h4-6,8H,7H2,1-3H3,(H2,15,16)/b5-4+
InChIKeyOXJORPXCTJZACH-SNAWJCMRSA-N
XLogP3.44
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one?
The IUPAC name of (E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one (CID 129061260) is (E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for (E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for (E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one is CC(C)(C)CC(=O)/C=C/c1cc(Br)cnc1N.
What is the InChIKey of (E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one?
The InChIKey is OXJORPXCTJZACH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-13(2,3)7-11(17)5-4-9-6-10(14)8-16-12(9)15/h4-6,8H,7H2,1-3H3,(H2,15,16)/b5-4+.
What are the key properties of (E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one?
(E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one has a molecular weight of 297.20 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-5-bromo-3-pyridinyl)-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 129061260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).