[(1S)-1-cyano-2-methylpropyl] acetate

C7H11NO2 — CID 14451574

IUPAC[(1S)-1-cyano-2-methylpropyl] acetate
SMILESCC(=O)O[C@H](C#N)C(C)C
InChIInChI=1S/C7H11NO2/c1-5(2)7(4-8)10-6(3)9/h5,7H,1-3H3/t7-/m1/s1
InChIKeyOGXVTSXSSPXBMW-SSDOTTSWSA-N
MW141.17 g/mol
LogP1.10
Rot. Bonds2

About [(1S)-1-cyano-2-methylpropyl] acetate

[(1S)-1-cyano-2-methylpropyl] acetate (PubChem CID 14451574) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is [(1S)-1-cyano-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-1-cyano-2-methylpropyl] acetate
PubChem CID14451574
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name[(1S)-1-cyano-2-methylpropyl] acetate
SMILESCC(=O)O[C@H](C#N)C(C)C
InChIInChI=1S/C7H11NO2/c1-5(2)7(4-8)10-6(3)9/h5,7H,1-3H3/t7-/m1/s1
InChIKeyOGXVTSXSSPXBMW-SSDOTTSWSA-N
XLogP1.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-2-methylpropyl] acetate?
The IUPAC name of [(1S)-1-cyano-2-methylpropyl] acetate (CID 14451574) is [(1S)-1-cyano-2-methylpropyl] acetate.
What is the SMILES notation for [(1S)-1-cyano-2-methylpropyl] acetate?
The canonical SMILES for [(1S)-1-cyano-2-methylpropyl] acetate is CC(=O)O[C@H](C#N)C(C)C.
What is the InChIKey of [(1S)-1-cyano-2-methylpropyl] acetate?
The InChIKey is OGXVTSXSSPXBMW-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(2)7(4-8)10-6(3)9/h5,7H,1-3H3/t7-/m1/s1.
What are the key properties of [(1S)-1-cyano-2-methylpropyl] acetate?
[(1S)-1-cyano-2-methylpropyl] acetate has a molecular weight of 141.17 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-2-methylpropyl] acetate is sourced from PubChem (CID 14451574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).