8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane

C13H17N3O2 — CID 70436080

IUPAC8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1ccc(CN2C3CCC2CNC3)cc1
InChIInChI=1S/C13H17N3O2/c17-16(18)11-3-1-10(2-4-11)9-15-12-5-6-13(15)8-14-7-12/h1-4,12-14H,5-9H2
InChIKeyZKYSVYLLJVHUJQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.53
Rot. Bonds3

About 8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane

8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 70436080) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID70436080
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1ccc(CN2C3CCC2CNC3)cc1
InChIInChI=1S/C13H17N3O2/c17-16(18)11-3-1-10(2-4-11)9-15-12-5-6-13(15)8-14-7-12/h1-4,12-14H,5-9H2
InChIKeyZKYSVYLLJVHUJQ-UHFFFAOYSA-N
XLogP1.53
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine
CID 139648305
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide
CID 98110213
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
3-[2-(4-nitrophenyl)ethoxy]azetidine
CID 63106099
8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971789
2,6-dimethyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine
CID 63910802
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-(4-nitrophenyl)acetamide
CID 43594379
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271
3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 115318365

Frequently Asked Questions

What is the IUPAC name of 8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane (CID 70436080) is 8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane is O=[N+]([O-])c1ccc(CN2C3CCC2CNC3)cc1.
What is the InChIKey of 8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is ZKYSVYLLJVHUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-16(18)11-3-1-10(2-4-11)9-15-12-5-6-13(15)8-14-7-12/h1-4,12-14H,5-9H2.
What are the key properties of 8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane?
8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 247.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 70436080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).