bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate

C12H6N4O6 — CID 175129237

IUPACbis(oxadiazol-4-yl) benzene-1,4-dicarboxylate
SMILESO=C(Oc1conn1)c1ccc(C(=O)Oc2conn2)cc1
InChIInChI=1S/C12H6N4O6/c17-11(21-9-5-19-15-13-9)7-1-2-8(4-3-7)12(18)22-10-6-20-16-14-10/h1-6H
InChIKeyQNIHQFDDQCKYFP-UHFFFAOYSA-N
MW302.20 g/mol
LogP0.89
Rot. Bonds4

About bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate

bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate (PubChem CID 175129237) has the molecular formula C12H6N4O6 and a molecular weight of 302.20 g/mol. Its IUPAC name is bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(oxadiazol-4-yl) benzene-1,4-dicarboxylate
PubChem CID175129237
Molecular FormulaC12H6N4O6
Molecular Weight302.20 g/mol
Exact Mass302.03
IUPAC Namebis(oxadiazol-4-yl) benzene-1,4-dicarboxylate
SMILESO=C(Oc1conn1)c1ccc(C(=O)Oc2conn2)cc1
InChIInChI=1S/C12H6N4O6/c17-11(21-9-5-19-15-13-9)7-1-2-8(4-3-7)12(18)22-10-6-20-16-14-10/h1-6H
InChIKeyQNIHQFDDQCKYFP-UHFFFAOYSA-N
XLogP0.89
TPSA130.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate (CID 175129237) is bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate is O=C(Oc1conn1)c1ccc(C(=O)Oc2conn2)cc1.
What is the InChIKey of bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate?
The InChIKey is QNIHQFDDQCKYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O6/c17-11(21-9-5-19-15-13-9)7-1-2-8(4-3-7)12(18)22-10-6-20-16-14-10/h1-6H.
What are the key properties of bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate?
bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate has a molecular weight of 302.20 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 175129237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).