ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate

C13H14N2O2 — CID 10823341

IUPACethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NC)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11(9-14)12(15-2)10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3/b12-11-
InChIKeyJTNMHTHQBIRILY-QXMHVHEDSA-N
MW230.27 g/mol
LogP1.70
Rot. Bonds4

About ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate

ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate (PubChem CID 10823341) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
PubChem CID10823341
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NC)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11(9-14)12(15-2)10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3/b12-11-
InChIKeyJTNMHTHQBIRILY-QXMHVHEDSA-N
XLogP1.70
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.70
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

2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 110191958
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54704706
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
CID 10039407
ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate
CID 54689780
ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate
CID 5182354
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 175832944

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate (CID 10823341) is ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate is CCOC(=O)/C(C#N)=C(\NC)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate?
The InChIKey is JTNMHTHQBIRILY-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13(16)11(9-14)12(15-2)10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3/b12-11-.
What are the key properties of ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate?
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate has a molecular weight of 230.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate is sourced from PubChem (CID 10823341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).