1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one

C12H14N2O2 — CID 22486192

IUPAC1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1nc2ncccc2o1
InChIInChI=1S/C12H14N2O2/c1-2-3-4-6-9(15)12-14-11-10(16-12)7-5-8-13-11/h5,7-8H,2-4,6H2,1H3
InChIKeyWMXFCLKQEVMEKL-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.99
Rot. Bonds5

About 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one

1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one (PubChem CID 22486192) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one
PubChem CID22486192
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1nc2ncccc2o1
InChIInChI=1S/C12H14N2O2/c1-2-3-4-6-9(15)12-14-11-10(16-12)7-5-8-13-11/h5,7-8H,2-4,6H2,1H3
InChIKeyWMXFCLKQEVMEKL-UHFFFAOYSA-N
XLogP2.99
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one?
The IUPAC name of 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one (CID 22486192) is 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one.
What is the SMILES notation for 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one?
The canonical SMILES for 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one is CCCCCC(=O)c1nc2ncccc2o1.
What is the InChIKey of 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one?
The InChIKey is WMXFCLKQEVMEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-4-6-9(15)12-14-11-10(16-12)7-5-8-13-11/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one?
1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one has a molecular weight of 218.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,3]oxazolo[4,5-b]pyridin-2-yl)hexan-1-one is sourced from PubChem (CID 22486192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).