propan-2-yl 2-cyanobutanoate

C8H13NO2 — CID 14919504

IUPACpropan-2-yl 2-cyanobutanoate
SMILESCCC(C#N)C(=O)OC(C)C
InChIInChI=1S/C8H13NO2/c1-4-7(5-9)8(10)11-6(2)3/h6-7H,4H2,1-3H3
InChIKeyROHMBDFJSHUNML-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.49
Rot. Bonds3

About propan-2-yl 2-cyanobutanoate

propan-2-yl 2-cyanobutanoate (PubChem CID 14919504) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is propan-2-yl 2-cyanobutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyanobutanoate
PubChem CID14919504
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namepropan-2-yl 2-cyanobutanoate
SMILESCCC(C#N)C(=O)OC(C)C
InChIInChI=1S/C8H13NO2/c1-4-7(5-9)8(10)11-6(2)3/h6-7H,4H2,1-3H3
InChIKeyROHMBDFJSHUNML-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

prop-2-enyl 2-cyanobutanoate
CID 88802392
propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate
CID 90726071
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
butan-2-yl 2,2-dicyanoacetate
CID 88779667
(2-cyanobutanoylamino)urea
CID 14198973
diethyl 2,4-dicyanopentanedioate
CID 15932776
methyl 2-cyanopentaneperoxoate
CID 21263469
propan-2-yl 2-(cyanomethylsulfonyl)propanoate
CID 82531566
propan-2-yl (2R)-2-ethylbut-3-enoate
CID 101242272
butan-2-yl 2-cyano-2-nitrosoacetate
CID 56623635
dipropan-2-yl 2,3-dicyano-2-methylbutanedioate
CID 174664908
prop-2-enyl 2-cyanodecanoate
CID 14468567

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyanobutanoate?
The IUPAC name of propan-2-yl 2-cyanobutanoate (CID 14919504) is propan-2-yl 2-cyanobutanoate.
What is the SMILES notation for propan-2-yl 2-cyanobutanoate?
The canonical SMILES for propan-2-yl 2-cyanobutanoate is CCC(C#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-cyanobutanoate?
The InChIKey is ROHMBDFJSHUNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-7(5-9)8(10)11-6(2)3/h6-7H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-cyanobutanoate?
propan-2-yl 2-cyanobutanoate has a molecular weight of 155.20 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyanobutanoate is sourced from PubChem (CID 14919504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).