cyanomethyl 2-prop-2-enoxyacetate

C7H9NO3 — CID 91618380

IUPACcyanomethyl 2-prop-2-enoxyacetate
SMILESC=CCOCC(=O)OCC#N
InChIInChI=1S/C7H9NO3/c1-2-4-10-6-7(9)11-5-3-8/h2H,1,4-6H2
InChIKeyCVUBDBYSQAKBFE-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.26
Rot. Bonds5

About cyanomethyl 2-prop-2-enoxyacetate

cyanomethyl 2-prop-2-enoxyacetate (PubChem CID 91618380) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is cyanomethyl 2-prop-2-enoxyacetate.

Molecular Properties

Compound Namecyanomethyl 2-prop-2-enoxyacetate
PubChem CID91618380
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Namecyanomethyl 2-prop-2-enoxyacetate
SMILESC=CCOCC(=O)OCC#N
InChIInChI=1S/C7H9NO3/c1-2-4-10-6-7(9)11-5-3-8/h2H,1,4-6H2
InChIKeyCVUBDBYSQAKBFE-UHFFFAOYSA-N
XLogP0.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyanomethoxy)-3-oxopropanoic acid
CID 87479767
2-prop-2-enoxyacetate
CID 19028340
cyanomethyl hydrogen carbonate
CID 18508970
cyanomethyl 2-methylsulfanylacetate
CID 13155092
pent-4-enyl 2-cyanoacetate
CID 12029471
2-(prop-2-enoxymethyl)buta-1,3-diene
CID 13347168
cyanomethyl 2-cyanopropanoate
CID 162130339
2-(2-prop-2-enoyloxyethoxy)ethyl 2-cyanoacetate
CID 156542048
prop-2-enyl 3-cyano-2-methylpropanoate
CID 173307983
prop-2-enyl 3-cyanobutanoate
CID 173307961
prop-2-enyl 2-(2-methylsulfonyloxyethoxy)acetate
CID 161457397
prop-2-enyl 2-(3-ethylpentoxy)acetate
CID 141309593

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-prop-2-enoxyacetate?
The IUPAC name of cyanomethyl 2-prop-2-enoxyacetate (CID 91618380) is cyanomethyl 2-prop-2-enoxyacetate.
What is the SMILES notation for cyanomethyl 2-prop-2-enoxyacetate?
The canonical SMILES for cyanomethyl 2-prop-2-enoxyacetate is C=CCOCC(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-prop-2-enoxyacetate?
The InChIKey is CVUBDBYSQAKBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-2-4-10-6-7(9)11-5-3-8/h2H,1,4-6H2.
What are the key properties of cyanomethyl 2-prop-2-enoxyacetate?
cyanomethyl 2-prop-2-enoxyacetate has a molecular weight of 155.15 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-prop-2-enoxyacetate is sourced from PubChem (CID 91618380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).