3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium

C12H13N2O+ — CID 7446975

IUPAC3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium
SMILESc1ccc(-c2noc3c2C[NH2+]CC3)cc1
InChIInChI=1S/C12H12N2O/c1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12/h1-5,13H,6-8H2/p+1
InChIKeyFHEAXPKZNVSNLJ-UHFFFAOYSA-O
MW201.25 g/mol
LogP0.96
Rot. Bonds1

About 3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium

3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium (PubChem CID 7446975) has the molecular formula C12H13N2O+ and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium.

Molecular Properties

Compound Name3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium
PubChem CID7446975
Molecular FormulaC12H13N2O+
Molecular Weight201.25 g/mol
Exact Mass201.10
IUPAC Name3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium
SMILESc1ccc(-c2noc3c2C[NH2+]CC3)cc1
InChIInChI=1S/C12H12N2O/c1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12/h1-5,13H,6-8H2/p+1
InChIKeyFHEAXPKZNVSNLJ-UHFFFAOYSA-O
XLogP0.96
TPSA42.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium?
The IUPAC name of 3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium (CID 7446975) is 3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium.
What is the SMILES notation for 3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium?
The canonical SMILES for 3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium is c1ccc(-c2noc3c2C[NH2+]CC3)cc1.
What is the InChIKey of 3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium?
The InChIKey is FHEAXPKZNVSNLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N2O/c1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12/h1-5,13H,6-8H2/p+1.
What are the key properties of 3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium?
3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium has a molecular weight of 201.25 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 7446975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).