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

C16H21NO2 — CID 153427784

IUPACethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
SMILES[C-]#[N+]C1(C)CC=CCC2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C16H21NO2/c1-4-19-14(18)16-11-6-5-9-13(16)15(2,17-3)10-7-8-12-16/h7-9H,4-6,10-12H2,1-2H3
InChIKeyVWOOXNXDYPFGJP-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.67
Rot. Bonds2

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

ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate (PubChem CID 153427784) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate.

Molecular Properties

Compound Nameethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
PubChem CID153427784
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
SMILES[C-]#[N+]C1(C)CC=CCC2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C16H21NO2/c1-4-19-14(18)16-11-6-5-9-13(16)15(2,17-3)10-7-8-12-16/h7-9H,4-6,10-12H2,1-2H3
InChIKeyVWOOXNXDYPFGJP-UHFFFAOYSA-N
XLogP3.67
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 9-isocyano-9-methyl-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 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
CID 160988082
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate
CID 11064400
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
ethyl 1-(2-methyl-1,3-thiazol-4-yl)cyclopent-3-ene-1-carboxylate
CID 58654222
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 142504179
ethyl 1-fluorocyclopent-3-ene-1-carboxylate
CID 45090301
ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate
CID 131722424
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003

Frequently Asked Questions

What is the IUPAC name of ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
The IUPAC name of ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate (CID 153427784) is ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate.
What is the SMILES notation for ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
The canonical SMILES for ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate is [C-]#[N+]C1(C)CC=CCC2(C(=O)OCC)CCCC=C12.
What is the InChIKey of ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
The InChIKey is VWOOXNXDYPFGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-19-14(18)16-11-6-5-9-13(16)15(2,17-3)10-7-8-12-16/h7-9H,4-6,10-12H2,1-2H3.
What are the key properties of ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate is sourced from PubChem (CID 153427784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).