(2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile

C8H11NO2 — CID 66617471

IUPAC(2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile
SMILESCC(C)[C@@H]1C[C@@H](C#N)OC1=O
InChIInChI=1S/C8H11NO2/c1-5(2)7-3-6(4-9)11-8(7)10/h5-7H,3H2,1-2H3/t6-,7-/m0/s1
InChIKeyCTHQFCTWPIJSIM-BQBZGAKWSA-N
MW153.18 g/mol
LogP1.10
Rot. Bonds1

About (2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile

(2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile (PubChem CID 66617471) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile
PubChem CID66617471
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile
SMILESCC(C)[C@@H]1C[C@@H](C#N)OC1=O
InChIInChI=1S/C8H11NO2/c1-5(2)7-3-6(4-9)11-8(7)10/h5-7H,3H2,1-2H3/t6-,7-/m0/s1
InChIKeyCTHQFCTWPIJSIM-BQBZGAKWSA-N
XLogP1.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile?
The IUPAC name of (2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile (CID 66617471) is (2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile.
What is the SMILES notation for (2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile?
The canonical SMILES for (2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile is CC(C)[C@@H]1C[C@@H](C#N)OC1=O.
What is the InChIKey of (2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile?
The InChIKey is CTHQFCTWPIJSIM-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5(2)7-3-6(4-9)11-8(7)10/h5-7H,3H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile?
(2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile has a molecular weight of 153.18 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile is sourced from PubChem (CID 66617471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).