ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate

C12H11NO4 — CID 139578049

IUPACethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=C(C#N)c1cccc(O)c1O
InChIInChI=1S/C12H11NO4/c1-2-17-11(15)6-8(7-13)9-4-3-5-10(14)12(9)16/h3-6,14,16H,2H2,1H3
InChIKeyAAWTXCMSBOKZQH-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.57
Rot. Bonds3

About ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate

ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate (PubChem CID 139578049) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
PubChem CID139578049
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=C(C#N)c1cccc(O)c1O
InChIInChI=1S/C12H11NO4/c1-2-17-11(15)6-8(7-13)9-4-3-5-10(14)12(9)16/h3-6,14,16H,2H2,1H3
InChIKeyAAWTXCMSBOKZQH-UHFFFAOYSA-N
XLogP1.57
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
CID 139577923
ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577862
ethyl (E)-3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 6373114
methyl 3-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 139577822
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
(Z)-3-ethoxy-1-(2-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 164845141
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
ethyl 3-chloro-3-(2-methylphenyl)prop-2-enoate
CID 86586403
ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate
CID 70568141
methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate
CID 139578176
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate (CID 139578049) is ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate is CCOC(=O)C=C(C#N)c1cccc(O)c1O.
What is the InChIKey of ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate?
The InChIKey is AAWTXCMSBOKZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-17-11(15)6-8(7-13)9-4-3-5-10(14)12(9)16/h3-6,14,16H,2H2,1H3.
What are the key properties of ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate?
ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate has a molecular weight of 233.22 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 139578049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).