ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate

C12H12N2O4 — CID 164686930

IUPACethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate
SMILESCCOC(=O)C(=[N+]=[N-])c1cc(=O)cc(C2CC2)o1
InChIInChI=1S/C12H12N2O4/c1-2-17-12(16)11(14-13)10-6-8(15)5-9(18-10)7-3-4-7/h5-7H,2-4H2,1H3
InChIKeyHBOBPZSARZTQFI-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.10
Rot. Bonds4

About ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate

ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate (PubChem CID 164686930) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate.

Molecular Properties

Compound Nameethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate
PubChem CID164686930
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate
SMILESCCOC(=O)C(=[N+]=[N-])c1cc(=O)cc(C2CC2)o1
InChIInChI=1S/C12H12N2O4/c1-2-17-12(16)11(14-13)10-6-8(15)5-9(18-10)7-3-4-7/h5-7H,2-4H2,1H3
InChIKeyHBOBPZSARZTQFI-UHFFFAOYSA-N
XLogP1.10
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate?
The IUPAC name of ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate (CID 164686930) is ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate.
What is the SMILES notation for ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate?
The canonical SMILES for ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate is CCOC(=O)C(=[N+]=[N-])c1cc(=O)cc(C2CC2)o1.
What is the InChIKey of ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate?
The InChIKey is HBOBPZSARZTQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-17-12(16)11(14-13)10-6-8(15)5-9(18-10)7-3-4-7/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate?
ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate has a molecular weight of 248.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-cyclopropyl-4-oxopyran-2-yl)-2-diazoacetate is sourced from PubChem (CID 164686930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).