ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate

C16H18N2O2 — CID 135036521

IUPACethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
SMILESCCOC(=O)C12CCCC=C1C(CC=CC2)(C#N)C#N
InChIInChI=1S/C16H18N2O2/c1-2-20-14(19)16-9-4-3-7-13(16)15(11-17,12-18)8-5-6-10-16/h5-7H,2-4,8-10H2,1H3
InChIKeyFBNANFVMOWIZPT-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.20
Rot. Bonds3

About ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate

ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate (PubChem CID 135036521) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate.

Molecular Properties

Compound Nameethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
PubChem CID135036521
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nameethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
SMILESCCOC(=O)C12CCCC=C1C(CC=CC2)(C#N)C#N
InChIInChI=1S/C16H18N2O2/c1-2-20-14(19)16-9-4-3-7-13(16)15(11-17,12-18)8-5-6-10-16/h5-7H,2-4,8-10H2,1H3
InChIKeyFBNANFVMOWIZPT-UHFFFAOYSA-N
XLogP2.20
TPSA73.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity554

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate 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 2-cyano-2-(cyclohex-1-en-1-yl)butanoate
CID 246930
Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate
CID 3020101
Methyl alpha-cyano-alpha-ethyl-1-cyclohepten-1-acetate
CID 44149071
Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate
CID 101163
Methyl 2-cyano-2-(cyclohex-1-enyl)propionate
CID 3017904
4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate
CID 134348167
Ethyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate
CID 278419
ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate
CID 11011366
Ethyl 2-cyano-2-pent-4-enylhept-6-enoate
CID 11831822
Ethyl 1-cyano-4-methylcyclohex-3-ene-1-carboxylate
CID 49871241
Ethyl alpha-cyano-alpha-ethyl-1-cyclohepten-1-acetate
CID 44148419
Ethyl 2-cyano-2,2-di(cyclopent-2-en-1-yl)acetate
CID 285532

Frequently Asked Questions

What is the IUPAC name of ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
The IUPAC name of ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate (CID 135036521) is ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate.
What is the SMILES notation for ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
The canonical SMILES for ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate is CCOC(=O)C12CCCC=C1C(CC=CC2)(C#N)C#N.
What is the InChIKey of ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
The InChIKey is FBNANFVMOWIZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-20-14(19)16-9-4-3-7-13(16)15(11-17,12-18)8-5-6-10-16/h5-7H,2-4,8-10H2,1H3.
What are the key properties of ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9,9-dicyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate is sourced from PubChem (CID 135036521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).