2,5,5-trimethyloxolane-2-carbonitrile

C8H13NO — CID 12939288

IUPAC2,5,5-trimethyloxolane-2-carbonitrile
SMILESCC1(C)CCC(C)(C#N)O1
InChIInChI=1S/C8H13NO/c1-7(2)4-5-8(3,6-9)10-7/h4-5H2,1-3H3
InChIKeyMRZKFVBNAPQRAI-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.86
Rot. Bonds

About 2,5,5-trimethyloxolane-2-carbonitrile

2,5,5-trimethyloxolane-2-carbonitrile (PubChem CID 12939288) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2,5,5-trimethyloxolane-2-carbonitrile.

Molecular Properties

Compound Name2,5,5-trimethyloxolane-2-carbonitrile
PubChem CID12939288
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2,5,5-trimethyloxolane-2-carbonitrile
SMILESCC1(C)CCC(C)(C#N)O1
InChIInChI=1S/C8H13NO/c1-7(2)4-5-8(3,6-9)10-7/h4-5H2,1-3H3
InChIKeyMRZKFVBNAPQRAI-UHFFFAOYSA-N
XLogP1.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyloxolane-2-carbonitrile?
The IUPAC name of 2,5,5-trimethyloxolane-2-carbonitrile (CID 12939288) is 2,5,5-trimethyloxolane-2-carbonitrile.
What is the SMILES notation for 2,5,5-trimethyloxolane-2-carbonitrile?
The canonical SMILES for 2,5,5-trimethyloxolane-2-carbonitrile is CC1(C)CCC(C)(C#N)O1.
What is the InChIKey of 2,5,5-trimethyloxolane-2-carbonitrile?
The InChIKey is MRZKFVBNAPQRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(2)4-5-8(3,6-9)10-7/h4-5H2,1-3H3.
What are the key properties of 2,5,5-trimethyloxolane-2-carbonitrile?
2,5,5-trimethyloxolane-2-carbonitrile has a molecular weight of 139.20 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyloxolane-2-carbonitrile is sourced from PubChem (CID 12939288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).