2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate

C13H16N2O4 — CID 175522634

IUPAC2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
SMILESC=C(C)C(=O)OCCC#N.C=CC(=O)OCCC#N
InChIInChI=1S/C7H9NO2.C6H7NO2/c1-6(2)7(9)10-5-3-4-8;1-2-6(8)9-5-3-4-7/h1,3,5H2,2H3;2H,1,3,5H2
InChIKeyUABCJBGFXKAJAB-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.65
Rot. Bonds6

About 2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate

2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate (PubChem CID 175522634) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate.

Molecular Properties

Compound Name2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
PubChem CID175522634
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
SMILESC=C(C)C(=O)OCCC#N.C=CC(=O)OCCC#N
InChIInChI=1S/C7H9NO2.C6H7NO2/c1-6(2)7(9)10-5-3-4-8;1-2-6(8)9-5-3-4-7/h1,3,5H2,2H3;2H,1,3,5H2
InChIKeyUABCJBGFXKAJAB-UHFFFAOYSA-N
XLogP1.65
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid
CID 174752045
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
bis(2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate);bis(2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate)
CID 160660181
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 159354100
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
2-(2-methoxyethoxy)ethyl 2-methylprop-2-enoate;2-(2-methoxyethoxy)ethyl prop-2-enoate
CID 87967520
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate?
The IUPAC name of 2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate (CID 175522634) is 2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate.
What is the SMILES notation for 2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate?
The canonical SMILES for 2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate is C=C(C)C(=O)OCCC#N.C=CC(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate?
The InChIKey is UABCJBGFXKAJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C6H7NO2/c1-6(2)7(9)10-5-3-4-8;1-2-6(8)9-5-3-4-7/h1,3,5H2,2H3;2H,1,3,5H2.
What are the key properties of 2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate?
2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate has a molecular weight of 264.28 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate is sourced from PubChem (CID 175522634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).