5-pyridin-4-yl-3H-1,3-benzoxazol-2-one

C12H8N2O2 — CID 12851329

IUPAC5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C12H8N2O2/c15-12-14-10-7-9(1-2-11(10)16-12)8-3-5-13-6-4-8/h1-7H,(H,14,15)
InChIKeySCOBJAZLXMUADS-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.18
Rot. Bonds1

About 5-pyridin-4-yl-3H-1,3-benzoxazol-2-one

5-pyridin-4-yl-3H-1,3-benzoxazol-2-one (PubChem CID 12851329) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-pyridin-4-yl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
PubChem CID12851329
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C12H8N2O2/c15-12-14-10-7-9(1-2-11(10)16-12)8-3-5-13-6-4-8/h1-7H,(H,14,15)
InChIKeySCOBJAZLXMUADS-UHFFFAOYSA-N
XLogP2.18
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-pyridin-4-yl-3H-1,3-benzoxazol-2-one (CID 12851329) is 5-pyridin-4-yl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-pyridin-4-yl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-pyridin-4-yl-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(-c3ccncc3)ccc2o1.
What is the InChIKey of 5-pyridin-4-yl-3H-1,3-benzoxazol-2-one?
The InChIKey is SCOBJAZLXMUADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c15-12-14-10-7-9(1-2-11(10)16-12)8-3-5-13-6-4-8/h1-7H,(H,14,15).
What are the key properties of 5-pyridin-4-yl-3H-1,3-benzoxazol-2-one?
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one has a molecular weight of 212.21 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 12851329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).