(3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone

C15H12N2O3 — CID 10858475

IUPAC(3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone
SMILESCc1cc2onc(C)c2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C15H12N2O3/c1-9-8-12-14(10(2)16-20-12)17(19)13(9)15(18)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyKJTUNJJWBRFXPP-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.31
Rot. Bonds2

About (3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone

(3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone (PubChem CID 10858475) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone
PubChem CID10858475
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name(3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone
SMILESCc1cc2onc(C)c2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C15H12N2O3/c1-9-8-12-14(10(2)16-20-12)17(19)13(9)15(18)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyKJTUNJJWBRFXPP-UHFFFAOYSA-N
XLogP2.31
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone?
The IUPAC name of (3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone (CID 10858475) is (3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone.
What is the SMILES notation for (3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone?
The canonical SMILES for (3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone is Cc1cc2onc(C)c2[n+]([O-])c1C(=O)c1ccccc1.
What is the InChIKey of (3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone?
The InChIKey is KJTUNJJWBRFXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-9-8-12-14(10(2)16-20-12)17(19)13(9)15(18)11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of (3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone?
(3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone has a molecular weight of 268.27 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethyl-4-oxido-[1,2]oxazolo[4,5-b]pyridin-4-ium-5-yl)-phenylmethanone is sourced from PubChem (CID 10858475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).