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

C36H39ClN6O8 — CID 159864256

IUPAC2-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
SMILESCCCCCCN1C(=O)C2C(C1=O)C2(C#N)c1cccc([N+](=O)[O-])c1.CCCCCCN1C(=O)C=CC1=O.N#CC(Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4.C10H15NO2.C8H5ClN2O2/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;1-2-3-4-5-8-11-9(12)6-7-10(11)13;9-8(5-10)6-2-1-3-7(4-6)11(12)13/h6-8,10,14-15H,2-5,9H2,1H3;6-7H,2-5,8H2,1H3;1-4,8H
InChIKeyNRNMULTUFHKYIR-UHFFFAOYSA-N
MW719.20 g/mol
LogP6.44
Rot. Bonds14

About 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

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 (PubChem CID 159864256) has the molecular formula C36H39ClN6O8 and a molecular weight of 719.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159864256
Molecular FormulaC36H39ClN6O8
Molecular Weight719.20 g/mol
Exact Mass718.25
IUPAC Name2-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
SMILESCCCCCCN1C(=O)C2C(C1=O)C2(C#N)c1cccc([N+](=O)[O-])c1.CCCCCCN1C(=O)C=CC1=O.N#CC(Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4.C10H15NO2.C8H5ClN2O2/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;1-2-3-4-5-8-11-9(12)6-7-10(11)13;9-8(5-10)6-2-1-3-7(4-6)11(12)13/h6-8,10,14-15H,2-5,9H2,1H3;6-7H,2-5,8H2,1H3;1-4,8H
InChIKeyNRNMULTUFHKYIR-UHFFFAOYSA-N
XLogP6.44
TPSA208.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.20
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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'}

Analyze 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 with MolForge

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Related Compounds

3-hexyl-6-(3-nitrophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 22141257
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
2-(butylamino)-2-(3-nitrophenyl)acetonitrile
CID 84816583
[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 22141201
2-(3-nitrophenyl)heptanoic acid
CID 22640684
1-hexadecylpyrrole-2,5-dione
CID 4526314
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
(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
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
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
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCN1C(=O)C2C(C1=O)C2(C#N)c1cccc([N+](=O)[O-])c1.CCCCCCN1C(=O)C=CC1=O.N#CC(Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is NRNMULTUFHKYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4.C10H15NO2.C8H5ClN2O2/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;1-2-3-4-5-8-11-9(12)6-7-10(11)13;9-8(5-10)6-2-1-3-7(4-6)11(12)13/h6-8,10,14-15H,2-5,9H2,1H3;6-7H,2-5,8H2,1H3;1-4,8H.
What are the key properties of 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?
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 has a molecular weight of 719.20 g/mol, XLogP of 6.44, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159864256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).