6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one

C19H26N2O3 — CID 22141162

IUPAC6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCCCN1CC2C(C1=O)C2(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H26N2O3/c1-3-5-6-7-11-20-13-16-17(18(20)22)19(16,4-2)14-9-8-10-15(12-14)21(23)24/h8-10,12,16-17H,3-7,11,13H2,1-2H3
InChIKeyYMXVMKFIPGOSBW-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.91
Rot. Bonds8

About 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one

6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 22141162) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID22141162
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCCCN1CC2C(C1=O)C2(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H26N2O3/c1-3-5-6-7-11-20-13-16-17(18(20)22)19(16,4-2)14-9-8-10-15(12-14)21(23)24/h8-10,12,16-17H,3-7,11,13H2,1-2H3
InChIKeyYMXVMKFIPGOSBW-UHFFFAOYSA-N
XLogP3.91
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 22141162) is 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one is CCCCCCN1CC2C(C1=O)C2(CC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is YMXVMKFIPGOSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-5-6-7-11-20-13-16-17(18(20)22)19(16,4-2)14-9-8-10-15(12-14)21(23)24/h8-10,12,16-17H,3-7,11,13H2,1-2H3.
What are the key properties of 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one?
6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 330.43 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 22141162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).