ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate

C14H14N2O3 — CID 10858151

IUPACethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)12(8-15)13(16)11-6-4-10(5-7-11)9(2)17/h4-7H,3,16H2,1-2H3/b13-12-
InChIKeyADEHNWHOJIUHDT-SEYXRHQNSA-N
MW258.28 g/mol
LogP1.65
Rot. Bonds4

About ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate

ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate (PubChem CID 10858151) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate
PubChem CID10858151
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)12(8-15)13(16)11-6-4-10(5-7-11)9(2)17/h4-7H,3,16H2,1-2H3/b13-12-
InChIKeyADEHNWHOJIUHDT-SEYXRHQNSA-N
XLogP1.65
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Phenamacril
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ethyl (E)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 12433357
3-Amino-2-benzylidene-4-cyano-4-benzoyl-3-butenoic acid, ethyl ester
CID 5369677
ethyl (Z)-3-amino-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 10680962
methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 15275414
Ethyl 3-(3-carbamoylphenyl)-2-cyanoprop-2-enoate
CID 54237244
ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate
CID 89426354
Ethyl 3-(4-carbamoylphenyl)prop-2-enoate
CID 112725184
Methyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141166386
Propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate (CID 10858151) is ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C(\N)c1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate?
The InChIKey is ADEHNWHOJIUHDT-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-19-14(18)12(8-15)13(16)11-6-4-10(5-7-11)9(2)17/h4-7H,3,16H2,1-2H3/b13-12-.
What are the key properties of ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate?
ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate has a molecular weight of 258.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate is sourced from PubChem (CID 10858151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).