methyl 3-amino-2-cyano-3-phenylprop-2-enoate

C11H10N2O2 — CID 141166386

IUPACmethyl 3-amino-2-cyano-3-phenylprop-2-enoate
SMILESCOC(=O)C(C#N)=C(N)c1ccccc1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)9(7-12)10(13)8-5-3-2-4-6-8/h2-6H,13H2,1H3
InChIKeyZMPIORVPYJONLV-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.05
Rot. Bonds2

About methyl 3-amino-2-cyano-3-phenylprop-2-enoate

methyl 3-amino-2-cyano-3-phenylprop-2-enoate (PubChem CID 141166386) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 3-amino-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-amino-2-cyano-3-phenylprop-2-enoate
PubChem CID141166386
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Namemethyl 3-amino-2-cyano-3-phenylprop-2-enoate
SMILESCOC(=O)C(C#N)=C(N)c1ccccc1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)9(7-12)10(13)8-5-3-2-4-6-8/h2-6H,13H2,1H3
InChIKeyZMPIORVPYJONLV-UHFFFAOYSA-N
XLogP1.05
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.05
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 methyl 3-amino-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of methyl 3-amino-2-cyano-3-phenylprop-2-enoate (CID 141166386) is methyl 3-amino-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for methyl 3-amino-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for methyl 3-amino-2-cyano-3-phenylprop-2-enoate is COC(=O)C(C#N)=C(N)c1ccccc1.
What is the InChIKey of methyl 3-amino-2-cyano-3-phenylprop-2-enoate?
The InChIKey is ZMPIORVPYJONLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-15-11(14)9(7-12)10(13)8-5-3-2-4-6-8/h2-6H,13H2,1H3.
What are the key properties of methyl 3-amino-2-cyano-3-phenylprop-2-enoate?
methyl 3-amino-2-cyano-3-phenylprop-2-enoate has a molecular weight of 202.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 141166386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).