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

C12H12N2O2 — CID 10632495

IUPACethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3/b11-10-
InChIKeyYKRQBWKLHCEKQH-KHPPLWFESA-N
MW216.24 g/mol
LogP1.44
Rot. Bonds3

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

ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate (PubChem CID 10632495) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
PubChem CID10632495
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Nameethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3/b11-10-
InChIKeyYKRQBWKLHCEKQH-KHPPLWFESA-N
XLogP1.44
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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': '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-amino-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate (CID 10632495) is ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate is CCOC(=O)/C(C#N)=C(\N)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate?
The InChIKey is YKRQBWKLHCEKQH-KHPPLWFESA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3/b11-10-.
What are the key properties of ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate?
ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 10632495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).