ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate

C11H11NO2 — CID 153334352

IUPACethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C1=CC=CC1
InChIInChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)7-9-5-3-4-6-9/h3-5,7H,2,6H2,1H3/b10-7+
InChIKeyKYKLCPWEGNBTCD-JXMROGBWSA-N
MW189.21 g/mol
LogP1.89
Rot. Bonds3

About ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate

ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate (PubChem CID 153334352) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate
PubChem CID153334352
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Nameethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C1=CC=CC1
InChIInChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)7-9-5-3-4-6-9/h3-5,7H,2,6H2,1H3/b10-7+
InChIKeyKYKLCPWEGNBTCD-JXMROGBWSA-N
XLogP1.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-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

ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 5387573
ethyl (E)-3-(2-aminocyclopenten-1-yl)-2-cyanoprop-2-enoate
CID 13194075
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate (CID 153334352) is ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate is CCOC(=O)/C(C#N)=C/C1=CC=CC1.
What is the InChIKey of ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate?
The InChIKey is KYKLCPWEGNBTCD-JXMROGBWSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)7-9-5-3-4-6-9/h3-5,7H,2,6H2,1H3/b10-7+.
What are the key properties of ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate?
ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate has a molecular weight of 189.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate is sourced from PubChem (CID 153334352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).