propan-2-yl 2-cyanoacetate

C6H9NO2 — CID 25917

IUPACpropan-2-yl 2-cyanoacetate
SMILESCC(C)OC(=O)CC#N
InChIInChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3
InChIKeyBESQLCCRQYTQQI-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.85
Rot. Bonds2

About propan-2-yl 2-cyanoacetate

propan-2-yl 2-cyanoacetate (PubChem CID 25917) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is propan-2-yl 2-cyanoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-cyanoacetate
PubChem CID25917
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namepropan-2-yl 2-cyanoacetate
SMILESCC(C)OC(=O)CC#N
InChIInChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3
InChIKeyBESQLCCRQYTQQI-UHFFFAOYSA-N
XLogP0.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.85
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-cyanoacetate?
The IUPAC name of propan-2-yl 2-cyanoacetate (CID 25917) is propan-2-yl 2-cyanoacetate.
What is the SMILES notation for propan-2-yl 2-cyanoacetate?
The canonical SMILES for propan-2-yl 2-cyanoacetate is CC(C)OC(=O)CC#N.
What is the InChIKey of propan-2-yl 2-cyanoacetate?
The InChIKey is BESQLCCRQYTQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3.
What are the key properties of propan-2-yl 2-cyanoacetate?
propan-2-yl 2-cyanoacetate has a molecular weight of 127.14 g/mol, XLogP of 0.85, 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-cyanoacetate is sourced from PubChem (CID 25917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).