(1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine

C39H58N6O8 — CID 159057148

IUPAC(1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine
SMILESC.C.C.CC(=NN)c1ccccc1[N+](=O)[O-].CCCCCCN1C(=O)C=CC1=O.CCCCCCN1C(=O)[C@@H]2[C@H](C1=O)C2(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4.C10H15NO2.C8H9N3O2.3CH4/c1-3-4-5-8-11-19-16(21)14-15(17(19)22)18(14,2)12-9-6-7-10-13(12)20(23)24;1-2-3-4-5-8-11-9(12)6-7-10(11)13;1-6(10-9)7-4-2-3-5-8(7)11(12)13;;;/h6-7,9-10,14-15H,3-5,8,11H2,1-2H3;6-7H,2-5,8H2,1H3;2-5H,9H2,1H3;3*1H4/t14-,15+,18?;;;;;
InChIKeyJXZPENWWKNSKJV-GGOCFCEMSA-N
MW738.93 g/mol
LogP7.73
Rot. Bonds14

About (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine

(1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine (PubChem CID 159057148) has the molecular formula C39H58N6O8 and a molecular weight of 738.93 g/mol. Its IUPAC name is (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine.

Molecular Properties

Compound Name(1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine
PubChem CID159057148
Molecular FormulaC39H58N6O8
Molecular Weight738.93 g/mol
Exact Mass738.43
IUPAC Name(1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine
SMILESC.C.C.CC(=NN)c1ccccc1[N+](=O)[O-].CCCCCCN1C(=O)C=CC1=O.CCCCCCN1C(=O)[C@@H]2[C@H](C1=O)C2(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4.C10H15NO2.C8H9N3O2.3CH4/c1-3-4-5-8-11-19-16(21)14-15(17(19)22)18(14,2)12-9-6-7-10-13(12)20(23)24;1-2-3-4-5-8-11-9(12)6-7-10(11)13;1-6(10-9)7-4-2-3-5-8(7)11(12)13;;;/h6-7,9-10,14-15H,3-5,8,11H2,1-2H3;6-7H,2-5,8H2,1H3;2-5H,9H2,1H3;3*1H4/t14-,15+,18?;;;;;
InChIKeyJXZPENWWKNSKJV-GGOCFCEMSA-N
XLogP7.73
TPSA199.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine with MolForge

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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)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 22141257
decyl 2-nitrobenzenecarboximidate
CID 11722704
2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane
CID 67422667
1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene
CID 102420853
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
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715
2-dodecyl-3-nitrobenzamide
CID 151255617
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
2-nitrophenol;octadecan-1-amine
CID 86091351
2-nitro-N'-propylbenzenecarboximidamide
CID 63181586

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine?
The IUPAC name of (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine (CID 159057148) is (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine.
What is the SMILES notation for (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine?
The canonical SMILES for (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine is C.C.C.CC(=NN)c1ccccc1[N+](=O)[O-].CCCCCCN1C(=O)C=CC1=O.CCCCCCN1C(=O)[C@@H]2[C@H](C1=O)C2(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine?
The InChIKey is JXZPENWWKNSKJV-GGOCFCEMSA-N. The full InChI is InChI=1S/C18H22N2O4.C10H15NO2.C8H9N3O2.3CH4/c1-3-4-5-8-11-19-16(21)14-15(17(19)22)18(14,2)12-9-6-7-10-13(12)20(23)24;1-2-3-4-5-8-11-9(12)6-7-10(11)13;1-6(10-9)7-4-2-3-5-8(7)11(12)13;;;/h6-7,9-10,14-15H,3-5,8,11H2,1-2H3;6-7H,2-5,8H2,1H3;2-5H,9H2,1H3;3*1H4/t14-,15+,18?;;;;;.
What are the key properties of (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine?
(1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine has a molecular weight of 738.93 g/mol, XLogP of 7.73, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione;1-hexylpyrrole-2,5-dione;methane;1-(2-nitrophenyl)ethylidenehydrazine is sourced from PubChem (CID 159057148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).