ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate

C13H16N2O5 — CID 87789861

IUPACethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate
SMILESCCOOC(=O)C(=CC#N)CC.COC(=O)C=CC#N
InChIInChI=1S/C8H11NO3.C5H5NO2/c1-3-7(5-6-9)8(10)12-11-4-2;1-8-5(7)3-2-4-6/h5H,3-4H2,1-2H3;2-3H,1H3
InChIKeyUONOFTXBKNYZLY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.58
Rot. Bonds5

About ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate

ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate (PubChem CID 87789861) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate
PubChem CID87789861
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Nameethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate
SMILESCCOOC(=O)C(=CC#N)CC.COC(=O)C=CC#N
InChIInChI=1S/C8H11NO3.C5H5NO2/c1-3-7(5-6-9)8(10)12-11-4-2;1-8-5(7)3-2-4-6/h5H,3-4H2,1-2H3;2-3H,1H3
InChIKeyUONOFTXBKNYZLY-UHFFFAOYSA-N
XLogP1.58
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-(cyanomethylidene)butanoate
CID 176431297
diethyl (Z)-3-cyanopent-2-enedioate
CID 54607210
Butyl 2-(cyanomethylidene)butanoate
CID 53793078
Ethyl 5-cyano-2-methylidenepent-4-enoate
CID 54325922
Methyl 5-cyano-2-methylidenepent-4-enoate
CID 54328046
Butyl 5-cyano-2-methylidenepent-4-enoate
CID 54480649
Diethyl 3,7-dicyanonona-2,4,6-trienedioate
CID 54545352
ethyl (2E,5Z)-2,6-dicyanohepta-2,5-dienoate
CID 59878491
diethyl (2E,5E)-2,6-dicyanohepta-2,5-dienedioate
CID 59878495
Diethyl 2,6-dicyanohepta-2,5-dienedioate
CID 72585933
Ethyl 2-(cyanomethylidene)pent-4-enoate
CID 87123022
Hexyl 2-(cyanomethylidene)butanoate
CID 87393225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate?
The IUPAC name of ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate (CID 87789861) is ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate?
The canonical SMILES for ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate is CCOOC(=O)C(=CC#N)CC.COC(=O)C=CC#N.
What is the InChIKey of ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate?
The InChIKey is UONOFTXBKNYZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3.C5H5NO2/c1-3-7(5-6-9)8(10)12-11-4-2;1-8-5(7)3-2-4-6/h5H,3-4H2,1-2H3;2-3H,1H3.
What are the key properties of ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate?
ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate has a molecular weight of 280.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanomethylidene)butaneperoxoate;methyl 3-cyanoprop-2-enoate is sourced from PubChem (CID 87789861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).