2-cyanoethyl prop-2-enoate;1,4-xylene

C14H17NO2 — CID 67852962

IUPAC2-cyanoethyl prop-2-enoate;1,4-xylene
SMILESC=CC(=O)OCCC#N.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C6H7NO2/c1-7-3-5-8(2)6-4-7;1-2-6(8)9-5-3-4-7/h3-6H,1-2H3;2H,1,3,5H2
InChIKeyYROLGAYIRLZAFU-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.93
Rot. Bonds3

About 2-cyanoethyl prop-2-enoate;1,4-xylene

2-cyanoethyl prop-2-enoate;1,4-xylene (PubChem CID 67852962) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-cyanoethyl prop-2-enoate;1,4-xylene.

Molecular Properties

Compound Name2-cyanoethyl prop-2-enoate;1,4-xylene
PubChem CID67852962
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-cyanoethyl prop-2-enoate;1,4-xylene
SMILESC=CC(=O)OCCC#N.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C6H7NO2/c1-7-3-5-8(2)6-4-7;1-2-6(8)9-5-3-4-7/h3-6H,1-2H3;2H,1,3,5H2
InChIKeyYROLGAYIRLZAFU-UHFFFAOYSA-N
XLogP2.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;2-cyanoethyl prop-2-enoate
CID 175522634
5-(4-methylphenyl)pent-4-ynyl prop-2-enoate
CID 18736504
methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)
CID 160958044
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
2-(4-methylanilino)ethyl prop-2-enoate
CID 155280082
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672
prop-2-enoic acid;1,4-xylene
CID 67822281
4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium
CID 89405907
[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
CID 15685476
2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 129252709

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl prop-2-enoate;1,4-xylene?
The IUPAC name of 2-cyanoethyl prop-2-enoate;1,4-xylene (CID 67852962) is 2-cyanoethyl prop-2-enoate;1,4-xylene.
What is the SMILES notation for 2-cyanoethyl prop-2-enoate;1,4-xylene?
The canonical SMILES for 2-cyanoethyl prop-2-enoate;1,4-xylene is C=CC(=O)OCCC#N.Cc1ccc(C)cc1.
What is the InChIKey of 2-cyanoethyl prop-2-enoate;1,4-xylene?
The InChIKey is YROLGAYIRLZAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C6H7NO2/c1-7-3-5-8(2)6-4-7;1-2-6(8)9-5-3-4-7/h3-6H,1-2H3;2H,1,3,5H2.
What are the key properties of 2-cyanoethyl prop-2-enoate;1,4-xylene?
2-cyanoethyl prop-2-enoate;1,4-xylene has a molecular weight of 231.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl prop-2-enoate;1,4-xylene is sourced from PubChem (CID 67852962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).