methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C13H14N2O2 — CID 692071

IUPACmethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C13H14N2O2/c1-15(2)12-6-4-10(5-7-12)8-11(9-14)13(16)17-3/h4-8H,1-3H3/b11-8+
InChIKeyPVTUXLIWSQLDRD-DHZHZOJOSA-N
MW230.27 g/mol
LogP1.83
Rot. Bonds3

About methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 692071) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID692071
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C13H14N2O2/c1-15(2)12-6-4-10(5-7-12)8-11(9-14)13(16)17-3/h4-8H,1-3H3/b11-8+
InChIKeyPVTUXLIWSQLDRD-DHZHZOJOSA-N
XLogP1.83
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 692071) is methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is PVTUXLIWSQLDRD-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15(2)12-6-4-10(5-7-12)8-11(9-14)13(16)17-3/h4-8H,1-3H3/b11-8+.
What are the key properties of methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 230.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 692071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).