3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one

C11H13BrN2O — CID 116607112

IUPAC3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H13BrN2O/c1-2-3-10(13)11(15)5-8-4-9(12)7-14-6-8/h2,4,6-7,10H,1,3,5,13H2
InChIKeyIAYVIMCXJDUHAE-UHFFFAOYSA-N
MW269.14 g/mol
LogP1.86
Rot. Bonds5

About 3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one

3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one (PubChem CID 116607112) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one.

Molecular Properties

Compound Name3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one
PubChem CID116607112
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H13BrN2O/c1-2-3-10(13)11(15)5-8-4-9(12)7-14-6-8/h2,4,6-7,10H,1,3,5,13H2
InChIKeyIAYVIMCXJDUHAE-UHFFFAOYSA-N
XLogP1.86
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one
CID 116556893
3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one
CID 116606800
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
CID 103455295
3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one
CID 116607002
1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one
CID 116589928
3-amino-1-(4-fluorophenyl)hex-5-en-2-one
CID 116606869
3-bromo-5-prop-2-enylpyridine
CID 11321547
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-one
CID 116707295
4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
CID 116606465
4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
1-(3-amino-5-bromophenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116597271
1-(1-aminocyclopropyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116576762

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one?
The IUPAC name of 3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one (CID 116607112) is 3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one.
What is the SMILES notation for 3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one?
The canonical SMILES for 3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one is C=CCC(N)C(=O)Cc1cncc(Br)c1.
What is the InChIKey of 3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one?
The InChIKey is IAYVIMCXJDUHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-2-3-10(13)11(15)5-8-4-9(12)7-14-6-8/h2,4,6-7,10H,1,3,5,13H2.
What are the key properties of 3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one?
3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one has a molecular weight of 269.14 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one is sourced from PubChem (CID 116607112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).