ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate

C13H14N2O2 — CID 10680962

IUPACethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccc(C)cc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11(8-14)12(15)10-6-4-9(2)5-7-10/h4-7H,3,15H2,1-2H3/b12-11-
InChIKeyUEXGABMUSYBGAZ-QXMHVHEDSA-N
MW230.27 g/mol
LogP1.75
Rot. Bonds3

About ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate

ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 10680962) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID10680962
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccc(C)cc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11(8-14)12(15)10-6-4-9(2)5-7-10/h4-7H,3,15H2,1-2H3/b12-11-
InChIKeyUEXGABMUSYBGAZ-QXMHVHEDSA-N
XLogP1.75
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
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

Ethyl alpha-cyano-4-methylcinnamate
CID 367490
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CID 2281136
Ethyl (2E)-2-cyano-3-(4-methylphenyl)-2-propenoate
CID 682087
(Z)-3-Amino-3-phenyl-acrylic acid ethyl ester
CID 6287361
Ethyl 3-cyano-2-oxo-6-phenyl-1,2-dihydropyridine-4-carboxylate
CID 2726278
(Z)-methyl 3-amino-3-(4-fluorophenyl)acrylate
CID 22004895
Phenamacril
CID 66655715
Ethyl 5-cyano-2-phenyl-6-sulfanylidene-1,6-dihydropyridine-3-carboxylate
CID 1471704
Ethyl 3-amino-3-(p-tolyl)acrylate
CID 12021527
ethyl (E)-2-cyano-3-(4-cyanophenyl)prop-2-enoate
CID 5388453
ethyl (E)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 12433357

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 10680962) is ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C(\N)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is UEXGABMUSYBGAZ-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13(16)11(8-14)12(15)10-6-4-9(2)5-7-10/h4-7H,3,15H2,1-2H3/b12-11-.
What are the key properties of ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate?
ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 230.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 10680962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).