3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile

C18H19N3O4 — CID 22141257

IUPAC3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESCCCCCCN1C(=O)C2C(C1=O)C2(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c1-2-3-4-5-9-20-16(22)14-15(17(20)23)18(14,11-19)12-7-6-8-13(10-12)21(24)25/h6-8,10,14-15H,2-5,9H2,1H3
InChIKeyZIGXJXUICKMIRK-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.55
Rot. Bonds7

About 3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile

3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 22141257) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID22141257
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESCCCCCCN1C(=O)C2C(C1=O)C2(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c1-2-3-4-5-9-20-16(22)14-15(17(20)23)18(14,11-19)12-7-6-8-13(10-12)21(24)25/h6-8,10,14-15H,2-5,9H2,1H3
InChIKeyZIGXJXUICKMIRK-UHFFFAOYSA-N
XLogP2.55
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 22141127
6-ethyl-3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 22141162
[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 22141201
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
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
3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3656001
(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6303359
1-nitro-3-octoxybenzene
CID 3442932
2-(3-nitrophenyl)-1-pentylimidazolidin-4-one
CID 84599243
25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone
CID 102582760

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of 3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile (CID 22141257) is 3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for 3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for 3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile is CCCCCCN1C(=O)C2C(C1=O)C2(C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is ZIGXJXUICKMIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-2-3-4-5-9-20-16(22)14-15(17(20)23)18(14,11-19)12-7-6-8-13(10-12)21(24)25/h6-8,10,14-15H,2-5,9H2,1H3.
What are the key properties of 3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 22141257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).