ethyl (Z)-3-anilino-2-cyanobut-2-enoate

C13H14N2O2 — CID 12627470

IUPACethyl (Z)-3-anilino-2-cyanobut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/C)Nc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)12(9-14)10(2)15-11-7-5-4-6-8-11/h4-8,15H,3H2,1-2H3/b12-10-
InChIKeyMOHRNEGAVRAZEO-BENRWUELSA-N
MW230.27 g/mol
LogP2.46
Rot. Bonds4

About ethyl (Z)-3-anilino-2-cyanobut-2-enoate

ethyl (Z)-3-anilino-2-cyanobut-2-enoate (PubChem CID 12627470) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl (Z)-3-anilino-2-cyanobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-anilino-2-cyanobut-2-enoate
PubChem CID12627470
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl (Z)-3-anilino-2-cyanobut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/C)Nc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)12(9-14)10(2)15-11-7-5-4-6-8-11/h4-8,15H,3H2,1-2H3/b12-10-
InChIKeyMOHRNEGAVRAZEO-BENRWUELSA-N
XLogP2.46
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 ≤ 52.46
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-anilino-2-cyanobut-2-enoate?
The IUPAC name of ethyl (Z)-3-anilino-2-cyanobut-2-enoate (CID 12627470) is ethyl (Z)-3-anilino-2-cyanobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-anilino-2-cyanobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-anilino-2-cyanobut-2-enoate is CCOC(=O)/C(C#N)=C(/C)Nc1ccccc1.
What is the InChIKey of ethyl (Z)-3-anilino-2-cyanobut-2-enoate?
The InChIKey is MOHRNEGAVRAZEO-BENRWUELSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13(16)12(9-14)10(2)15-11-7-5-4-6-8-11/h4-8,15H,3H2,1-2H3/b12-10-.
What are the key properties of ethyl (Z)-3-anilino-2-cyanobut-2-enoate?
ethyl (Z)-3-anilino-2-cyanobut-2-enoate has a molecular weight of 230.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-anilino-2-cyanobut-2-enoate is sourced from PubChem (CID 12627470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).