methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate

C11H9NO3 — CID 733989

IUPACmethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(O)cc1
InChIInChI=1S/C11H9NO3/c1-15-11(14)9(7-12)6-8-2-4-10(13)5-3-8/h2-6,13H,1H3
InChIKeySSJMWLROUBFBOB-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.47
Rot. Bonds2

About methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate

methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 733989) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID733989
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(O)cc1
InChIInChI=1S/C11H9NO3/c1-15-11(14)9(7-12)6-8-2-4-10(13)5-3-8/h2-6,13H,1H3
InChIKeySSJMWLROUBFBOB-UHFFFAOYSA-N
XLogP1.47
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.47
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 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate (CID 733989) is methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate is COC(=O)C(C#N)=Cc1ccc(O)cc1.
What is the InChIKey of methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is SSJMWLROUBFBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)9(7-12)6-8-2-4-10(13)5-3-8/h2-6,13H,1H3.
What are the key properties of methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 203.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 733989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).