5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile

C9H13NO3 — CID 101462182

IUPAC5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile
SMILESCC1(C#N)CC(C(C)(C)O)OC1=O
InChIInChI=1S/C9H13NO3/c1-8(2,12)6-4-9(3,5-10)7(11)13-6/h6,12H,4H2,1-3H3
InChIKeyXGRFBPCIFCAACB-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.60
Rot. Bonds1

About 5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile

5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile (PubChem CID 101462182) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile.

Molecular Properties

Compound Name5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile
PubChem CID101462182
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile
SMILESCC1(C#N)CC(C(C)(C)O)OC1=O
InChIInChI=1S/C9H13NO3/c1-8(2,12)6-4-9(3,5-10)7(11)13-6/h6,12H,4H2,1-3H3
InChIKeyXGRFBPCIFCAACB-UHFFFAOYSA-N
XLogP0.60
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile?
The IUPAC name of 5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile (CID 101462182) is 5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile.
What is the SMILES notation for 5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile?
The canonical SMILES for 5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile is CC1(C#N)CC(C(C)(C)O)OC1=O.
What is the InChIKey of 5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile?
The InChIKey is XGRFBPCIFCAACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-8(2,12)6-4-9(3,5-10)7(11)13-6/h6,12H,4H2,1-3H3.
What are the key properties of 5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile?
5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile has a molecular weight of 183.21 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropan-2-yl)-3-methyl-2-oxooxolane-3-carbonitrile is sourced from PubChem (CID 101462182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).