methyl 5-(2-azidophenoxy)furan-2-carboxylate

C12H9N3O4 — CID 12748629

IUPACmethyl 5-(2-azidophenoxy)furan-2-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccccc2N=[N+]=[N-])o1
InChIInChI=1S/C12H9N3O4/c1-17-12(16)10-6-7-11(19-10)18-9-5-3-2-4-8(9)14-15-13/h2-7H,1H3
InChIKeyZZNDAOCBSHPQRY-UHFFFAOYSA-N
MW259.22 g/mol
LogP3.80
Rot. Bonds4

About methyl 5-(2-azidophenoxy)furan-2-carboxylate

methyl 5-(2-azidophenoxy)furan-2-carboxylate (PubChem CID 12748629) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is methyl 5-(2-azidophenoxy)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-azidophenoxy)furan-2-carboxylate
PubChem CID12748629
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Namemethyl 5-(2-azidophenoxy)furan-2-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccccc2N=[N+]=[N-])o1
InChIInChI=1S/C12H9N3O4/c1-17-12(16)10-6-7-11(19-10)18-9-5-3-2-4-8(9)14-15-13/h2-7H,1H3
InChIKeyZZNDAOCBSHPQRY-UHFFFAOYSA-N
XLogP3.80
TPSA97.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-(2-azidophenoxy)furan-2-carboxylate?
The IUPAC name of methyl 5-(2-azidophenoxy)furan-2-carboxylate (CID 12748629) is methyl 5-(2-azidophenoxy)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(2-azidophenoxy)furan-2-carboxylate?
The canonical SMILES for methyl 5-(2-azidophenoxy)furan-2-carboxylate is COC(=O)c1ccc(Oc2ccccc2N=[N+]=[N-])o1.
What is the InChIKey of methyl 5-(2-azidophenoxy)furan-2-carboxylate?
The InChIKey is ZZNDAOCBSHPQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c1-17-12(16)10-6-7-11(19-10)18-9-5-3-2-4-8(9)14-15-13/h2-7H,1H3.
What are the key properties of methyl 5-(2-azidophenoxy)furan-2-carboxylate?
methyl 5-(2-azidophenoxy)furan-2-carboxylate has a molecular weight of 259.22 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-azidophenoxy)furan-2-carboxylate is sourced from PubChem (CID 12748629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).