1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one

C11H13BrN2O — CID 116589928

IUPAC1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H13BrN2O/c1-2-3-13-8-11(15)5-9-4-10(12)7-14-6-9/h2,4,6-7,13H,1,3,5,8H2
InChIKeyJCPPVVOKQOIUDX-UHFFFAOYSA-N
MW269.14 g/mol
LogP1.73
Rot. Bonds6

About 1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one

1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one (PubChem CID 116589928) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one
PubChem CID116589928
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H13BrN2O/c1-2-3-13-8-11(15)5-9-4-10(12)7-14-6-9/h2,4,6-7,13H,1,3,5,8H2
InChIKeyJCPPVVOKQOIUDX-UHFFFAOYSA-N
XLogP1.73
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589847
1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one
CID 116589776
1-(5-bromo-3-pyridinyl)-3-pyridin-4-ylpropan-2-one
CID 104798805
4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one
CID 116607112
3-bromo-5-prop-2-enylpyridine
CID 11321547
1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one
CID 105128936
1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
CID 104798962
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589662
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
CID 104798951
1-(5-bromo-3-pyridinyl)-3-(2,6-difluorophenyl)propan-2-one
CID 115801231

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one (CID 116589928) is 1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one is C=CCNCC(=O)Cc1cncc(Br)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one?
The InChIKey is JCPPVVOKQOIUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-2-3-13-8-11(15)5-9-4-10(12)7-14-6-9/h2,4,6-7,13H,1,3,5,8H2.
What are the key properties of 1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one?
1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one has a molecular weight of 269.14 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one is sourced from PubChem (CID 116589928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).