2-methylpropyl 2-cyanoacetate

C7H11NO2 — CID 25918

IUPAC2-methylpropyl 2-cyanoacetate
SMILESCC(C)COC(=O)CC#N
InChIInChI=1S/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3
InChIKeyHRGQEKKNLHJZGZ-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.10
Rot. Bonds3

About 2-methylpropyl 2-cyanoacetate

2-methylpropyl 2-cyanoacetate (PubChem CID 25918) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2-methylpropyl 2-cyanoacetate.

Molecular Properties

Compound Name2-methylpropyl 2-cyanoacetate
PubChem CID25918
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2-methylpropyl 2-cyanoacetate
SMILESCC(C)COC(=O)CC#N
InChIInChI=1S/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3
InChIKeyHRGQEKKNLHJZGZ-UHFFFAOYSA-N
XLogP1.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 2-methylpropyl 2-cyanoacetate?
The IUPAC name of 2-methylpropyl 2-cyanoacetate (CID 25918) is 2-methylpropyl 2-cyanoacetate.
What is the SMILES notation for 2-methylpropyl 2-cyanoacetate?
The canonical SMILES for 2-methylpropyl 2-cyanoacetate is CC(C)COC(=O)CC#N.
What is the InChIKey of 2-methylpropyl 2-cyanoacetate?
The InChIKey is HRGQEKKNLHJZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3.
What are the key properties of 2-methylpropyl 2-cyanoacetate?
2-methylpropyl 2-cyanoacetate has a molecular weight of 141.17 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-cyanoacetate is sourced from PubChem (CID 25918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).