ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate

C14H14N2O3 — CID 5356457

IUPACethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)12(9-15)8-11-4-6-13(7-5-11)16-10(2)17/h4-8H,3H2,1-2H3,(H,16,17)/b12-8-
InChIKeyCPLWLQOLZIZSLD-WQLSENKSSA-N
MW258.28 g/mol
LogP2.12
Rot. Bonds4

About ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate

ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate (PubChem CID 5356457) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate
PubChem CID5356457
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)12(9-15)8-11-4-6-13(7-5-11)16-10(2)17/h4-8H,3H2,1-2H3,(H,16,17)/b12-8-
InChIKeyCPLWLQOLZIZSLD-WQLSENKSSA-N
XLogP2.12
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate (CID 5356457) is ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate?
The InChIKey is CPLWLQOLZIZSLD-WQLSENKSSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-19-14(18)12(9-15)8-11-4-6-13(7-5-11)16-10(2)17/h4-8H,3H2,1-2H3,(H,16,17)/b12-8-.
What are the key properties of ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate?
ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate has a molecular weight of 258.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-acetamidophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 5356457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).