ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate

C16H22N2O2 — CID 59185550

IUPACethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate
SMILESC=CCNC1=C/C(=C(/C#N)C(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C16H22N2O2/c1-5-7-18-13-8-12(9-16(3,4)10-13)14(11-17)15(19)20-6-2/h5,8,18H,1,6-7,9-10H2,2-4H3/b14-12+
InChIKeyRPAOVUGEGIUOGZ-WYMLVPIESA-N
MW274.36 g/mol
LogP2.85
Rot. Bonds5

About ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate

ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate (PubChem CID 59185550) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate
PubChem CID59185550
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate
SMILESC=CCNC1=C/C(=C(/C#N)C(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C16H22N2O2/c1-5-7-18-13-8-12(9-16(3,4)10-13)14(11-17)15(19)20-6-2/h5,8,18H,1,6-7,9-10H2,2-4H3/b14-12+
InChIKeyRPAOVUGEGIUOGZ-WYMLVPIESA-N
XLogP2.85
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate (CID 59185550) is ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate is C=CCNC1=C/C(=C(/C#N)C(=O)OCC)CC(C)(C)C1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is RPAOVUGEGIUOGZ-WYMLVPIESA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-7-18-13-8-12(9-16(3,4)10-13)14(11-17)15(19)20-6-2/h5,8,18H,1,6-7,9-10H2,2-4H3/b14-12+.
What are the key properties of ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 274.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 59185550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).