propan-2-yl 2-cyanopropanoate

C7H11NO2 — CID 11062481

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

About propan-2-yl 2-cyanopropanoate

propan-2-yl 2-cyanopropanoate (PubChem CID 11062481) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is propan-2-yl 2-cyanopropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyanopropanoate
PubChem CID11062481
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namepropan-2-yl 2-cyanopropanoate
SMILESCC(C)OC(=O)C(C)C#N
InChIInChI=1S/C7H11NO2/c1-5(2)10-7(9)6(3)4-8/h5-6H,1-3H3
InChIKeyPVWGZXZMYBHKKP-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 propan-2-yl 2-cyanopropanoate?
The IUPAC name of propan-2-yl 2-cyanopropanoate (CID 11062481) is propan-2-yl 2-cyanopropanoate.
What is the SMILES notation for propan-2-yl 2-cyanopropanoate?
The canonical SMILES for propan-2-yl 2-cyanopropanoate is CC(C)OC(=O)C(C)C#N.
What is the InChIKey of propan-2-yl 2-cyanopropanoate?
The InChIKey is PVWGZXZMYBHKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(2)10-7(9)6(3)4-8/h5-6H,1-3H3.
What are the key properties of propan-2-yl 2-cyanopropanoate?
propan-2-yl 2-cyanopropanoate 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 propan-2-yl 2-cyanopropanoate is sourced from PubChem (CID 11062481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).