methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate

C15H9N5O6 — CID 20904331

IUPACmethyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)c(-c3nc(-c4nonc4N)no3)cc2c1
InChIInChI=1S/C15H9N5O6/c1-23-14(21)6-2-3-9-7(4-6)5-8(15(22)24-9)13-17-12(20-25-13)10-11(16)19-26-18-10/h2-5H,1H3,(H2,16,19)
InChIKeyRYZKEYPDQKOSJP-UHFFFAOYSA-N
MW355.27 g/mol
LogP1.26
Rot. Bonds3

About methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate

methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate (PubChem CID 20904331) has the molecular formula C15H9N5O6 and a molecular weight of 355.27 g/mol. Its IUPAC name is methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate
PubChem CID20904331
Molecular FormulaC15H9N5O6
Molecular Weight355.27 g/mol
Exact Mass355.06
IUPAC Namemethyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)c(-c3nc(-c4nonc4N)no3)cc2c1
InChIInChI=1S/C15H9N5O6/c1-23-14(21)6-2-3-9-7(4-6)5-8(15(22)24-9)13-17-12(20-25-13)10-11(16)19-26-18-10/h2-5H,1H3,(H2,16,19)
InChIKeyRYZKEYPDQKOSJP-UHFFFAOYSA-N
XLogP1.26
TPSA160.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate?
The IUPAC name of methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate (CID 20904331) is methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate?
The canonical SMILES for methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate is COC(=O)c1ccc2oc(=O)c(-c3nc(-c4nonc4N)no3)cc2c1.
What is the InChIKey of methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate?
The InChIKey is RYZKEYPDQKOSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O6/c1-23-14(21)6-2-3-9-7(4-6)5-8(15(22)24-9)13-17-12(20-25-13)10-11(16)19-26-18-10/h2-5H,1H3,(H2,16,19).
What are the key properties of methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate?
methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate is sourced from PubChem (CID 20904331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).