2-cyanopropan-2-yl prop-2-enoate

C7H9NO2 — CID 87192601

IUPAC2-cyanopropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C#N
InChIInChI=1S/C7H9NO2/c1-4-6(9)10-7(2,3)5-8/h4H,1H2,2-3H3
InChIKeyIXOAAYBGVYCSBH-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.02
Rot. Bonds2

About 2-cyanopropan-2-yl prop-2-enoate

2-cyanopropan-2-yl prop-2-enoate (PubChem CID 87192601) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-cyanopropan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-cyanopropan-2-yl prop-2-enoate
PubChem CID87192601
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-cyanopropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C#N
InChIInChI=1S/C7H9NO2/c1-4-6(9)10-7(2,3)5-8/h4H,1H2,2-3H3
InChIKeyIXOAAYBGVYCSBH-UHFFFAOYSA-N
XLogP1.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
tert-butyl prop-2-enoate;methanol
CID 174833528
(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
CID 139994874
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
bis(2-prop-2-enoyloxypropan-2-yl) (Z)-but-2-enedioate
CID 88763675
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
(2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate
CID 177311125
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl prop-2-enoate?
The IUPAC name of 2-cyanopropan-2-yl prop-2-enoate (CID 87192601) is 2-cyanopropan-2-yl prop-2-enoate.
What is the SMILES notation for 2-cyanopropan-2-yl prop-2-enoate?
The canonical SMILES for 2-cyanopropan-2-yl prop-2-enoate is C=CC(=O)OC(C)(C)C#N.
What is the InChIKey of 2-cyanopropan-2-yl prop-2-enoate?
The InChIKey is IXOAAYBGVYCSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-6(9)10-7(2,3)5-8/h4H,1H2,2-3H3.
What are the key properties of 2-cyanopropan-2-yl prop-2-enoate?
2-cyanopropan-2-yl prop-2-enoate has a molecular weight of 139.15 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl prop-2-enoate is sourced from PubChem (CID 87192601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).