5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride

C14H13ClN2O3 — CID 122620214

IUPAC5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride
SMILESO=C1OCc2cc(-c3nc4c(o3)C[NH2+]CC4)ccc21.[Cl-]
InChIInChI=1S/C14H12N2O3.ClH/c17-14-10-2-1-8(5-9(10)7-18-14)13-16-11-3-4-15-6-12(11)19-13;/h1-2,5,15H,3-4,6-7H2;1H
InChIKeyDJOCJCRSRSLYDA-UHFFFAOYSA-N
MW292.72 g/mol
LogP-2.36
Rot. Bonds1

About 5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride

5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride (PubChem CID 122620214) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride.

Molecular Properties

Compound Name5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride
PubChem CID122620214
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride
SMILESO=C1OCc2cc(-c3nc4c(o3)C[NH2+]CC4)ccc21.[Cl-]
InChIInChI=1S/C14H12N2O3.ClH/c17-14-10-2-1-8(5-9(10)7-18-14)13-16-11-3-4-15-6-12(11)19-13;/h1-2,5,15H,3-4,6-7H2;1H
InChIKeyDJOCJCRSRSLYDA-UHFFFAOYSA-N
XLogP-2.36
TPSA68.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride?
The IUPAC name of 5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride (CID 122620214) is 5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride.
What is the SMILES notation for 5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride?
The canonical SMILES for 5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride is O=C1OCc2cc(-c3nc4c(o3)C[NH2+]CC4)ccc21.[Cl-].
What is the InChIKey of 5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride?
The InChIKey is DJOCJCRSRSLYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3.ClH/c17-14-10-2-1-8(5-9(10)7-18-14)13-16-11-3-4-15-6-12(11)19-13;/h1-2,5,15H,3-4,6-7H2;1H.
What are the key properties of 5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride?
5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride has a molecular weight of 292.72 g/mol, XLogP of -2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridin-5-ium-2-yl)-3H-2-benzofuran-1-one chloride is sourced from PubChem (CID 122620214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).