3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide

C13H16N4O4 — CID 21140580

IUPAC3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide
SMILESCc1ccc([NH+]([O-])O)cc1NC(=O)Nc1onc(C)c1C
InChIInChI=1S/C13H16N4O4/c1-7-4-5-10(17(19)20)6-11(7)14-13(18)15-12-8(2)9(3)16-21-12/h4-6,17,19H,1-3H3,(H2,14,15,18)
InChIKeyYXKPYKUKSQYDMS-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.65
Rot. Bonds3

About 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide

3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide (PubChem CID 21140580) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide.

Molecular Properties

Compound Name3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide
PubChem CID21140580
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide
SMILESCc1ccc([NH+]([O-])O)cc1NC(=O)Nc1onc(C)c1C
InChIInChI=1S/C13H16N4O4/c1-7-4-5-10(17(19)20)6-11(7)14-13(18)15-12-8(2)9(3)16-21-12/h4-6,17,19H,1-3H3,(H2,14,15,18)
InChIKeyYXKPYKUKSQYDMS-UHFFFAOYSA-N
XLogP1.65
TPSA114.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide?
The IUPAC name of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide (CID 21140580) is 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide.
What is the SMILES notation for 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide?
The canonical SMILES for 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide is Cc1ccc([NH+]([O-])O)cc1NC(=O)Nc1onc(C)c1C.
What is the InChIKey of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide?
The InChIKey is YXKPYKUKSQYDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-7-4-5-10(17(19)20)6-11(7)14-13(18)15-12-8(2)9(3)16-21-12/h4-6,17,19H,1-3H3,(H2,14,15,18).
What are the key properties of 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide?
3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide has a molecular weight of 292.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoylamino]-N-hydroxy-4-methylbenzeneamine oxide is sourced from PubChem (CID 21140580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).