acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene

C16H20N2O5 — CID 145021014

IUPACacetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene
SMILESC#C.C=C.CC1CCN2C(=O)c3c(O)c(=O)c(O)cn3CC2O1
InChIInChI=1S/C12H14N2O5.C2H4.C2H2/c1-6-2-3-14-8(19-6)5-13-4-7(15)10(16)11(17)9(13)12(14)18;2*1-2/h4,6,8,15,17H,2-3,5H2,1H3;1-2H2;1-2H
InChIKeyIQOIXUSEMDAICB-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.90
Rot. Bonds

About acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene

acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene (PubChem CID 145021014) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene.

Molecular Properties

Compound Nameacetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene
PubChem CID145021014
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameacetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene
SMILESC#C.C=C.CC1CCN2C(=O)c3c(O)c(=O)c(O)cn3CC2O1
InChIInChI=1S/C12H14N2O5.C2H4.C2H2/c1-6-2-3-14-8(19-6)5-13-4-7(15)10(16)11(17)9(13)12(14)18;2*1-2/h4,6,8,15,17H,2-3,5H2,1H3;1-2H2;1-2H
InChIKeyIQOIXUSEMDAICB-UHFFFAOYSA-N
XLogP0.90
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene?
The IUPAC name of acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene (CID 145021014) is acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene.
What is the SMILES notation for acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene?
The canonical SMILES for acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene is C#C.C=C.CC1CCN2C(=O)c3c(O)c(=O)c(O)cn3CC2O1.
What is the InChIKey of acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene?
The InChIKey is IQOIXUSEMDAICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5.C2H4.C2H2/c1-6-2-3-14-8(19-6)5-13-4-7(15)10(16)11(17)9(13)12(14)18;2*1-2/h4,6,8,15,17H,2-3,5H2,1H3;1-2H2;1-2H.
What are the key properties of acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene?
acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene has a molecular weight of 320.35 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene is sourced from PubChem (CID 145021014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).