6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane

C21H24N2O2 — CID 22141345

IUPAC6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane
SMILESCC1(c2cccc([N+](=O)[O-])c2)C2CC(CCCc3ccccc3)CN21
InChIInChI=1S/C21H24N2O2/c1-21(18-11-6-12-19(14-18)23(24)25)20-13-17(15-22(20)21)10-5-9-16-7-3-2-4-8-16/h2-4,6-8,11-12,14,17,20H,5,9-10,13,15H2,1H3
InChIKeyLVCKZVRRRMQPKG-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.54
Rot. Bonds6

About 6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane

6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane (PubChem CID 22141345) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane
PubChem CID22141345
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane
SMILESCC1(c2cccc([N+](=O)[O-])c2)C2CC(CCCc3ccccc3)CN21
InChIInChI=1S/C21H24N2O2/c1-21(18-11-6-12-19(14-18)23(24)25)20-13-17(15-22(20)21)10-5-9-16-7-3-2-4-8-16/h2-4,6-8,11-12,14,17,20H,5,9-10,13,15H2,1H3
InChIKeyLVCKZVRRRMQPKG-UHFFFAOYSA-N
XLogP4.54
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.54
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane?
The IUPAC name of 6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane (CID 22141345) is 6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane is CC1(c2cccc([N+](=O)[O-])c2)C2CC(CCCc3ccccc3)CN21.
What is the InChIKey of 6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane?
The InChIKey is LVCKZVRRRMQPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-21(18-11-6-12-19(14-18)23(24)25)20-13-17(15-22(20)21)10-5-9-16-7-3-2-4-8-16/h2-4,6-8,11-12,14,17,20H,5,9-10,13,15H2,1H3.
What are the key properties of 6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane?
6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane has a molecular weight of 336.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(3-nitrophenyl)-3-(3-phenylpropyl)-1-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 22141345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).