cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C13H10N2O2 — CID 8880585

IUPACcyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC#N)cc1
InChIInChI=1S/C13H10N2O2/c1-10-2-4-11(5-3-10)8-12(9-15)13(16)17-7-6-14/h2-5,8H,7H2,1H3/b12-8+
InChIKeyOXUVEQISLVEEJD-XYOKQWHBSA-N
MW226.23 g/mol
LogP1.97
Rot. Bonds3

About cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8880585) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namecyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID8880585
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Namecyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC#N)cc1
InChIInChI=1S/C13H10N2O2/c1-10-2-4-11(5-3-10)8-12(9-15)13(16)17-7-6-14/h2-5,8H,7H2,1H3/b12-8+
InChIKeyOXUVEQISLVEEJD-XYOKQWHBSA-N
XLogP1.97
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581233
[2-(2-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880650
(5-methyl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8881115
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7582069
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581646
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 8880585) is cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OCC#N)cc1.
What is the InChIKey of cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is OXUVEQISLVEEJD-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-10-2-4-11(5-3-10)8-12(9-15)13(16)17-7-6-14/h2-5,8H,7H2,1H3/b12-8+.
What are the key properties of cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 226.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8880585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).