methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate

C9H9N3O5 — CID 85204704

IUPACmethyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C(=[N+]=[N-])c1oc(C)nc1C(=O)OC
InChIInChI=1S/C9H9N3O5/c1-4-11-5(8(13)15-2)7(17-4)6(12-10)9(14)16-3/h1-3H3
InChIKeyXABSQKSQQQIPLR-UHFFFAOYSA-N
MW239.19 g/mol
LogP-0.04
Rot. Bonds3

About methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate

methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate (PubChem CID 85204704) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
PubChem CID85204704
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Namemethyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C(=[N+]=[N-])c1oc(C)nc1C(=O)OC
InChIInChI=1S/C9H9N3O5/c1-4-11-5(8(13)15-2)7(17-4)6(12-10)9(14)16-3/h1-3H3
InChIKeyXABSQKSQQQIPLR-UHFFFAOYSA-N
XLogP-0.04
TPSA115.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate (CID 85204704) is methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate is COC(=O)C(=[N+]=[N-])c1oc(C)nc1C(=O)OC.
What is the InChIKey of methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is XABSQKSQQQIPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5/c1-4-11-5(8(13)15-2)7(17-4)6(12-10)9(14)16-3/h1-3H3.
What are the key properties of methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 239.19 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 85204704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).