3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile

C18H23N3O2 — CID 22141127

IUPAC3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESCCCCCCN1CC2C(C1)C2(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O2/c1-2-3-4-5-9-20-11-16-17(12-20)18(16,13-19)14-7-6-8-15(10-14)21(22)23/h6-8,10,16-17H,2-5,9,11-12H2,1H3
InChIKeyMPXPUVYZGUHHIE-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.50
Rot. Bonds7

About 3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile

3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 22141127) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID22141127
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESCCCCCCN1CC2C(C1)C2(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O2/c1-2-3-4-5-9-20-11-16-17(12-20)18(16,13-19)14-7-6-8-15(10-14)21(22)23/h6-8,10,16-17H,2-5,9,11-12H2,1H3
InChIKeyMPXPUVYZGUHHIE-UHFFFAOYSA-N
XLogP3.50
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 22141201
3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 22141257
3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 91053876
6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 22141162
2-chloro-2-(3-nitrophenyl)acetonitrile;3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile;1-hexylpyrrole-2,5-dione
CID 159864256
3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
CID 22141270
1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 66572942
(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57391421
1-nitro-3-octoxybenzene
CID 3442932
2-(3-nitrophenyl)-1-pentylimidazolidin-4-one
CID 84599243
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of 3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile (CID 22141127) is 3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for 3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for 3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile is CCCCCCN1CC2C(C1)C2(C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is MPXPUVYZGUHHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-3-4-5-9-20-11-16-17(12-20)18(16,13-19)14-7-6-8-15(10-14)21(22)23/h6-8,10,16-17H,2-5,9,11-12H2,1H3.
What are the key properties of 3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 22141127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).