8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene

C20H20N2O2 — CID 171971789

IUPAC8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=[N+]([O-])c1ccc(C2=CC3CCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C20H20N2O2/c23-22(24)18-8-6-16(7-9-18)17-12-19-10-11-20(13-17)21(19)14-15-4-2-1-3-5-15/h1-9,12,19-20H,10-11,13-14H2
InChIKeyZFKNKVQUGFYVKM-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.42
Rot. Bonds4

About 8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene

8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171971789) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171971789
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=[N+]([O-])c1ccc(C2=CC3CCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C20H20N2O2/c23-22(24)18-8-6-16(7-9-18)17-12-19-10-11-20(13-17)21(19)14-15-4-2-1-3-5-15/h1-9,12,19-20H,10-11,13-14H2
InChIKeyZFKNKVQUGFYVKM-UHFFFAOYSA-N
XLogP4.42
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline
CID 171966604
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile
CID 171971806
1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone
CID 171971045
8-benzyl-3-dibenzofuran-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 171968586
[3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]methanol
CID 171972827
8-benzyl-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973239
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide
CID 67101284
2-[4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenoxy]-N,N-dimethylethanamine
CID 171969390
8-benzyl-3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972933
5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-dimethylpyridin-2-amine
CID 171971436
8-benzyl-3-(4-methoxy-3,5-dimethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971011

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 171971789) is 8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene is O=[N+]([O-])c1ccc(C2=CC3CCC(C2)N3Cc2ccccc2)cc1.
What is the InChIKey of 8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is ZFKNKVQUGFYVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-22(24)18-8-6-16(7-9-18)17-12-19-10-11-20(13-17)21(19)14-15-4-2-1-3-5-15/h1-9,12,19-20H,10-11,13-14H2.
What are the key properties of 8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 320.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171971789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).