(4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate

C12H14N2O4 — CID 138459903

IUPAC(4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC(C#N)C(C#N)C(=O)O1
InChIInChI=1S/C12H14N2O4/c1-12(2,3)11(16)18-9-4-7(5-13)8(6-14)10(15)17-9/h7-9H,4H2,1-3H3
InChIKeyIZPYBXZDCJJOSG-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.13
Rot. Bonds1

About (4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate

(4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate (PubChem CID 138459903) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate
PubChem CID138459903
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC(C#N)C(C#N)C(=O)O1
InChIInChI=1S/C12H14N2O4/c1-12(2,3)11(16)18-9-4-7(5-13)8(6-14)10(15)17-9/h7-9H,4H2,1-3H3
InChIKeyIZPYBXZDCJJOSG-UHFFFAOYSA-N
XLogP1.13
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate (CID 138459903) is (4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CC(C#N)C(C#N)C(=O)O1.
What is the InChIKey of (4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate?
The InChIKey is IZPYBXZDCJJOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2,3)11(16)18-9-4-7(5-13)8(6-14)10(15)17-9/h7-9H,4H2,1-3H3.
What are the key properties of (4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate?
(4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate has a molecular weight of 250.25 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dicyano-6-oxooxan-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 138459903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).