benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C21H20Cl2N2O2 — CID 171969409

IUPACbenzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cc(Cl)ncc3Cl)CC1CCC2
InChIInChI=1S/C21H20Cl2N2O2/c22-19-12-24-20(23)11-18(19)15-9-16-7-4-8-17(10-15)25(16)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,9,11-12,16-17H,4,7-8,10,13H2
InChIKeyMDJCLGLLEMCUFQ-UHFFFAOYSA-N
MW403.31 g/mol
LogP5.74
Rot. Bonds3

About benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171969409) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171969409
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Namebenzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cc(Cl)ncc3Cl)CC1CCC2
InChIInChI=1S/C21H20Cl2N2O2/c22-19-12-24-20(23)11-18(19)15-9-16-7-4-8-17(10-15)25(16)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,9,11-12,16-17H,4,7-8,10,13H2
InChIKeyMDJCLGLLEMCUFQ-UHFFFAOYSA-N
XLogP5.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971271
benzyl 3-(2-chloro-6-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969219
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970903
benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967166
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967641
benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171971594

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171969409) is benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3cc(Cl)ncc3Cl)CC1CCC2.
What is the InChIKey of benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is MDJCLGLLEMCUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c22-19-12-24-20(23)11-18(19)15-9-16-7-4-8-17(10-15)25(16)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,9,11-12,16-17H,4,7-8,10,13H2.
What are the key properties of benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 403.31 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171969409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).