2-methylpropyl 2-cyanopropanoate

C8H13NO2 — CID 53424522

IUPAC2-methylpropyl 2-cyanopropanoate
SMILESCC(C)COC(=O)C(C)C#N
InChIInChI=1S/C8H13NO2/c1-6(2)5-11-8(10)7(3)4-9/h6-7H,5H2,1-3H3
InChIKeyYDBKNNIQJBVBHJ-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.35
Rot. Bonds3

About 2-methylpropyl 2-cyanopropanoate

2-methylpropyl 2-cyanopropanoate (PubChem CID 53424522) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-methylpropyl 2-cyanopropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-cyanopropanoate
PubChem CID53424522
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-methylpropyl 2-cyanopropanoate
SMILESCC(C)COC(=O)C(C)C#N
InChIInChI=1S/C8H13NO2/c1-6(2)5-11-8(10)7(3)4-9/h6-7H,5H2,1-3H3
InChIKeyYDBKNNIQJBVBHJ-UHFFFAOYSA-N
XLogP1.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-cyanopropanoate?
The IUPAC name of 2-methylpropyl 2-cyanopropanoate (CID 53424522) is 2-methylpropyl 2-cyanopropanoate.
What is the SMILES notation for 2-methylpropyl 2-cyanopropanoate?
The canonical SMILES for 2-methylpropyl 2-cyanopropanoate is CC(C)COC(=O)C(C)C#N.
What is the InChIKey of 2-methylpropyl 2-cyanopropanoate?
The InChIKey is YDBKNNIQJBVBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6(2)5-11-8(10)7(3)4-9/h6-7H,5H2,1-3H3.
What are the key properties of 2-methylpropyl 2-cyanopropanoate?
2-methylpropyl 2-cyanopropanoate has a molecular weight of 155.20 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-cyanopropanoate is sourced from PubChem (CID 53424522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).