3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one

C12H13N3O3 — CID 136714632

IUPAC3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one
SMILESCOCc1[nH]oc(=O)c1/N=N/c1ccc(C)cc1
InChIInChI=1S/C12H13N3O3/c1-8-3-5-9(6-4-8)13-14-11-10(7-17-2)15-18-12(11)16/h3-6,15H,7H2,1-2H3/b14-13+
InChIKeyKKXMIUYYXFUISZ-BUHFOSPRSA-N
MW247.25 g/mol
LogP2.84
Rot. Bonds4

About 3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one

3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one (PubChem CID 136714632) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one
PubChem CID136714632
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one
SMILESCOCc1[nH]oc(=O)c1/N=N/c1ccc(C)cc1
InChIInChI=1S/C12H13N3O3/c1-8-3-5-9(6-4-8)13-14-11-10(7-17-2)15-18-12(11)16/h3-6,15H,7H2,1-2H3/b14-13+
InChIKeyKKXMIUYYXFUISZ-BUHFOSPRSA-N
XLogP2.84
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one?
The IUPAC name of 3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one (CID 136714632) is 3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one is COCc1[nH]oc(=O)c1/N=N/c1ccc(C)cc1.
What is the InChIKey of 3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one?
The InChIKey is KKXMIUYYXFUISZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-3-5-9(6-4-8)13-14-11-10(7-17-2)15-18-12(11)16/h3-6,15H,7H2,1-2H3/b14-13+.
What are the key properties of 3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one?
3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one has a molecular weight of 247.25 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-[(4-methylphenyl)diazenyl]-2H-1,2-oxazol-5-one is sourced from PubChem (CID 136714632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).