2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate

C12H12N2O2 — CID 70073168

IUPAC2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate
SMILESN#CCCOC(=O)/C=C(/N)c1ccccc1
InChIInChI=1S/C12H12N2O2/c13-7-4-8-16-12(15)9-11(14)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8,14H2/b11-9+
InChIKeyBGKPOGLDVXXSQI-PKNBQFBNSA-N
MW216.24 g/mol
LogP1.44
Rot. Bonds4

About 2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate

2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate (PubChem CID 70073168) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate
PubChem CID70073168
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate
SMILESN#CCCOC(=O)/C=C(/N)c1ccccc1
InChIInChI=1S/C12H12N2O2/c13-7-4-8-16-12(15)9-11(14)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8,14H2/b11-9+
InChIKeyBGKPOGLDVXXSQI-PKNBQFBNSA-N
XLogP1.44
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate
CID 102048731
O-(2-cyanoethyl) benzenecarbothioate
CID 87380015
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
2-hydroxyethyl 3,3-diphenylprop-2-enoate
CID 15648396
2-cyanoethyl 2-phenylpropanoate
CID 172839466
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
5-cyanopentyl benzoate
CID 118627179
(Z)-4-amino-2-oxo-4-phenylbut-3-enamide
CID 164569875
2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721808
2-cyanoethyl (E)-3-acetyloxybut-2-enoate
CID 175675511
2-cyanoethyl 3-amino-3-phenylpropanoate
CID 139997071
2-cyanoethyl 3-aminobenzoate
CID 163381555

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate?
The IUPAC name of 2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate (CID 70073168) is 2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate.
What is the SMILES notation for 2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate?
The canonical SMILES for 2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate is N#CCCOC(=O)/C=C(/N)c1ccccc1.
What is the InChIKey of 2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate?
The InChIKey is BGKPOGLDVXXSQI-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-7-4-8-16-12(15)9-11(14)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8,14H2/b11-9+.
What are the key properties of 2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate?
2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate is sourced from PubChem (CID 70073168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).