ethyl 3,3-dicyano-2-hydroxyprop-2-enoate

C7H6N2O3 — CID 11859031

IUPACethyl 3,3-dicyano-2-hydroxyprop-2-enoate
SMILESCCOC(=O)C(O)=C(C#N)C#N
InChIInChI=1S/C7H6N2O3/c1-2-12-7(11)6(10)5(3-8)4-9/h10H,2H2,1H3
InChIKeyHUZJIBOGNDSXPB-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.41
Rot. Bonds2

About ethyl 3,3-dicyano-2-hydroxyprop-2-enoate

ethyl 3,3-dicyano-2-hydroxyprop-2-enoate (PubChem CID 11859031) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is ethyl 3,3-dicyano-2-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-dicyano-2-hydroxyprop-2-enoate
PubChem CID11859031
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Nameethyl 3,3-dicyano-2-hydroxyprop-2-enoate
SMILESCCOC(=O)C(O)=C(C#N)C#N
InChIInChI=1S/C7H6N2O3/c1-2-12-7(11)6(10)5(3-8)4-9/h10H,2H2,1H3
InChIKeyHUZJIBOGNDSXPB-UHFFFAOYSA-N
XLogP0.41
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3,3-dicyano-2-hydroxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate
CID 12531499
carbonocyanidic acid;ethyl cyanoformate
CID 157482819
ethyl 3,3-dicyano-2-cyclopropylprop-2-enoate
CID 118561717
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
CID 159370772
CID 159370772
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
CID 159853173
CID 159853173
ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate
CID 76566029
ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate
CID 71410896
ethyl (E)-3-amino-3-cyano-2-methoxyprop-2-enoate
CID 163674717
ethyl hydrogen carbonate;thiocyanic acid
CID 172772305

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dicyano-2-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3,3-dicyano-2-hydroxyprop-2-enoate (CID 11859031) is ethyl 3,3-dicyano-2-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3,3-dicyano-2-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3,3-dicyano-2-hydroxyprop-2-enoate is CCOC(=O)C(O)=C(C#N)C#N.
What is the InChIKey of ethyl 3,3-dicyano-2-hydroxyprop-2-enoate?
The InChIKey is HUZJIBOGNDSXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c1-2-12-7(11)6(10)5(3-8)4-9/h10H,2H2,1H3.
What are the key properties of ethyl 3,3-dicyano-2-hydroxyprop-2-enoate?
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate has a molecular weight of 166.14 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dicyano-2-hydroxyprop-2-enoate is sourced from PubChem (CID 11859031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).