2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile

C11H14N2O4 — CID 88955585

IUPAC2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile
SMILESCC1OC(CC(C#N)(C#N)CC2OC(C)O2)O1
InChIInChI=1S/C11H14N2O4/c1-7-14-9(15-7)3-11(5-12,6-13)4-10-16-8(2)17-10/h7-10H,3-4H2,1-2H3
InChIKeyXDFOCEBCJZIQIF-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.24
Rot. Bonds4

About 2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile

2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile (PubChem CID 88955585) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile
PubChem CID88955585
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile
SMILESCC1OC(CC(C#N)(C#N)CC2OC(C)O2)O1
InChIInChI=1S/C11H14N2O4/c1-7-14-9(15-7)3-11(5-12,6-13)4-10-16-8(2)17-10/h7-10H,3-4H2,1-2H3
InChIKeyXDFOCEBCJZIQIF-UHFFFAOYSA-N
XLogP1.24
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile?
The IUPAC name of 2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile (CID 88955585) is 2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile.
What is the SMILES notation for 2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile?
The canonical SMILES for 2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile is CC1OC(CC(C#N)(C#N)CC2OC(C)O2)O1.
What is the InChIKey of 2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile?
The InChIKey is XDFOCEBCJZIQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7-14-9(15-7)3-11(5-12,6-13)4-10-16-8(2)17-10/h7-10H,3-4H2,1-2H3.
What are the key properties of 2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile?
2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile has a molecular weight of 238.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(4-methyl-1,3-dioxetan-2-yl)methyl]propanedinitrile is sourced from PubChem (CID 88955585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).