(1-cyano-2-methylpropyl) acetate

C7H11NO2 — CID 10725439

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

About (1-cyano-2-methylpropyl) acetate

(1-cyano-2-methylpropyl) acetate (PubChem CID 10725439) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (1-cyano-2-methylpropyl) acetate.

Molecular Properties

Compound Name(1-cyano-2-methylpropyl) acetate
PubChem CID10725439
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(1-cyano-2-methylpropyl) acetate
SMILESCC(=O)OC(C#N)C(C)C
InChIInChI=1S/C7H11NO2/c1-5(2)7(4-8)10-6(3)9/h5,7H,1-3H3
InChIKeyOGXVTSXSSPXBMW-UHFFFAOYSA-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 (1-cyano-2-methylpropyl) acetate?
The IUPAC name of (1-cyano-2-methylpropyl) acetate (CID 10725439) is (1-cyano-2-methylpropyl) acetate.
What is the SMILES notation for (1-cyano-2-methylpropyl) acetate?
The canonical SMILES for (1-cyano-2-methylpropyl) acetate is CC(=O)OC(C#N)C(C)C.
What is the InChIKey of (1-cyano-2-methylpropyl) acetate?
The InChIKey is OGXVTSXSSPXBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(2)7(4-8)10-6(3)9/h5,7H,1-3H3.
What are the key properties of (1-cyano-2-methylpropyl) acetate?
(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 (1-cyano-2-methylpropyl) acetate is sourced from PubChem (CID 10725439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).