(5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole

C12H13BrN2O2 — CID 58965083

IUPAC(5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole
SMILESC=CCOC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C12H13BrN2O2/c1-2-5-16-8-10-6-12(15-17-10)11-4-3-9(13)7-14-11/h2-4,7,10H,1,5-6,8H2/t10-/m0/s1
InChIKeyIVKQNNAWSHQCLE-JTQLQIEISA-N
MW297.15 g/mol
LogP2.54
Rot. Bonds5

About (5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole

(5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 58965083) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is (5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole
PubChem CID58965083
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name(5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole
SMILESC=CCOC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C12H13BrN2O2/c1-2-5-16-8-10-6-12(15-17-10)11-4-3-9(13)7-14-11/h2-4,7,10H,1,5-6,8H2/t10-/m0/s1
InChIKeyIVKQNNAWSHQCLE-JTQLQIEISA-N
XLogP2.54
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole (CID 58965083) is (5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole is C=CCOC[C@@H]1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of (5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is IVKQNNAWSHQCLE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-5-16-8-10-6-12(15-17-10)11-4-3-9(13)7-14-11/h2-4,7,10H,1,5-6,8H2/t10-/m0/s1.
What are the key properties of (5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole?
(5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 297.15 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(5-bromo-2-pyridinyl)-5-(prop-2-enoxymethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58965083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).