ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate

C18H22N2O2 — CID 98513156

IUPACethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]12CC=C[C@@H](CCC1)/C2=N\Nc1ccccc1
InChIInChI=1S/C18H22N2O2/c1-2-22-17(21)18-12-6-8-14(9-7-13-18)16(18)20-19-15-10-4-3-5-11-15/h3-6,8,10-11,14,19H,2,7,9,12-13H2,1H3/b20-16+/t14-,18+/m0/s1
InChIKeyOHLMIAORJFYYLA-LZXOOWFCSA-N
MW298.39 g/mol
LogP3.76
Rot. Bonds4

About ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate

ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate (PubChem CID 98513156) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate
PubChem CID98513156
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]12CC=C[C@@H](CCC1)/C2=N\Nc1ccccc1
InChIInChI=1S/C18H22N2O2/c1-2-22-17(21)18-12-6-8-14(9-7-13-18)16(18)20-19-15-10-4-3-5-11-15/h3-6,8,10-11,14,19H,2,7,9,12-13H2,1H3/b20-16+/t14-,18+/m0/s1
InChIKeyOHLMIAORJFYYLA-LZXOOWFCSA-N
XLogP3.76
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate
CID 26475706
ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate
CID 65085501
diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
CID 15498417
ethyl 2-(methylamino)-1-phenylcyclohexane-1-carboxylate
CID 91750699
diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate
CID 7832466
ethyl 1-anilino-2-oxocyclopentane-1-carboxylate
CID 122404130
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate
CID 5391330
ethyl 1-phenylcyclopent-2-ene-1-carboxylate
CID 10420867
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
CID 22897627
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate (CID 98513156) is ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate is CCOC(=O)[C@]12CC=C[C@@H](CCC1)/C2=N\Nc1ccccc1.
What is the InChIKey of ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate?
The InChIKey is OHLMIAORJFYYLA-LZXOOWFCSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-17(21)18-12-6-8-14(9-7-13-18)16(18)20-19-15-10-4-3-5-11-15/h3-6,8,10-11,14,19H,2,7,9,12-13H2,1H3/b20-16+/t14-,18+/m0/s1.
What are the key properties of ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate?
ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,9E)-9-(phenylhydrazinylidene)bicyclo[3.3.1]non-3-ene-1-carboxylate is sourced from PubChem (CID 98513156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).