1-cyanoethyl prop-2-enoate;methyl prop-2-enoate

C10H13NO4 — CID 174839170

IUPAC1-cyanoethyl prop-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)OC(C)C#N
InChIInChI=1S/C6H7NO2.C4H6O2/c1-3-6(8)9-5(2)4-7;1-3-4(5)6-2/h3,5H,1H2,2H3;3H,1H2,2H3
InChIKeyBBOVNAXJYIZPKF-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.97
Rot. Bonds3

About 1-cyanoethyl prop-2-enoate;methyl prop-2-enoate

1-cyanoethyl prop-2-enoate;methyl prop-2-enoate (PubChem CID 174839170) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-cyanoethyl prop-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Name1-cyanoethyl prop-2-enoate;methyl prop-2-enoate
PubChem CID174839170
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name1-cyanoethyl prop-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)OC(C)C#N
InChIInChI=1S/C6H7NO2.C4H6O2/c1-3-6(8)9-5(2)4-7;1-3-4(5)6-2/h3,5H,1H2,2H3;3H,1H2,2H3
InChIKeyBBOVNAXJYIZPKF-UHFFFAOYSA-N
XLogP0.97
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 173438975
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CID 87981659
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
cyclobutane;methyl prop-2-enoate;hydrate
CID 157183952
chloroform;methyl prop-2-enoate
CID 123529405
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
methyl prop-2-enoate;1-propan-2-yloxyethyl 2-cyanoprop-2-enoate
CID 174770425
methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile
CID 159336201
methyl prop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 174883570
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CID 174578648

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl prop-2-enoate;methyl prop-2-enoate?
The IUPAC name of 1-cyanoethyl prop-2-enoate;methyl prop-2-enoate (CID 174839170) is 1-cyanoethyl prop-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for 1-cyanoethyl prop-2-enoate;methyl prop-2-enoate?
The canonical SMILES for 1-cyanoethyl prop-2-enoate;methyl prop-2-enoate is C=CC(=O)OC.C=CC(=O)OC(C)C#N.
What is the InChIKey of 1-cyanoethyl prop-2-enoate;methyl prop-2-enoate?
The InChIKey is BBOVNAXJYIZPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.C4H6O2/c1-3-6(8)9-5(2)4-7;1-3-4(5)6-2/h3,5H,1H2,2H3;3H,1H2,2H3.
What are the key properties of 1-cyanoethyl prop-2-enoate;methyl prop-2-enoate?
1-cyanoethyl prop-2-enoate;methyl prop-2-enoate has a molecular weight of 211.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl prop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 174839170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).