(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H12N2O5 — CID 2092000

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)C1=COCCO1
InChIInChI=1S/C14H12N2O5/c17-14(11-8-18-6-7-19-11)20-9-12-15-16-13(21-12)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyRIKGOFJMMXGWPY-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.67
Rot. Bonds4

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2092000) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2092000
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)C1=COCCO1
InChIInChI=1S/C14H12N2O5/c17-14(11-8-18-6-7-19-11)20-9-12-15-16-13(21-12)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyRIKGOFJMMXGWPY-UHFFFAOYSA-N
XLogP1.67
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2092000) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(OCc1nnc(-c2ccccc2)o1)C1=COCCO1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is RIKGOFJMMXGWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-14(11-8-18-6-7-19-11)20-9-12-15-16-13(21-12)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 288.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2092000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).