2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile

C27H27N7O6 — CID 143749220

IUPAC2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile
SMILESCc1cc(N(C)CCCCN2C(=O)c3ccccc3C2=O)ccc1N.N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
InChIInChI=1S/C20H23N3O2.C7H4N4O4/c1-14-13-15(9-10-18(14)21)22(2)11-5-6-12-23-19(24)16-7-3-4-8-17(16)20(23)25;8-3-4-1-5(10(12)13)2-6(7(4)9)11(14)15/h3-4,7-10,13H,5-6,11-12,21H2,1-2H3;1-2H,9H2
InChIKeyIMOUJIGNACGOJR-UHFFFAOYSA-N
MW545.56 g/mol
LogP4.05
Rot. Bonds8

About 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile

2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile (PubChem CID 143749220) has the molecular formula C27H27N7O6 and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile
PubChem CID143749220
Molecular FormulaC27H27N7O6
Molecular Weight545.56 g/mol
Exact Mass545.20
IUPAC Name2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile
SMILESCc1cc(N(C)CCCCN2C(=O)c3ccccc3C2=O)ccc1N.N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
InChIInChI=1S/C20H23N3O2.C7H4N4O4/c1-14-13-15(9-10-18(14)21)22(2)11-5-6-12-23-19(24)16-7-3-4-8-17(16)20(23)25;8-3-4-1-5(10(12)13)2-6(7(4)9)11(14)15/h3-4,7-10,13H,5-6,11-12,21H2,1-2H3;1-2H,9H2
InChIKeyIMOUJIGNACGOJR-UHFFFAOYSA-N
XLogP4.05
TPSA202.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione
CID 143749249
N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline
CID 143749186
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[4-(1,3-dioxoisoindol-2-yl)butyl-ethylamino]phenyl]acetamide;2-[3-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N,3-dimethylanilino]propyl]isoindole-1,3-dione;N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide;3-bromo-2-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-methylphenyl]diazenyl]-5-nitrobenzonitrile
CID 160861777
2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
CID 143749194
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434988
N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide
CID 59434939
N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434930
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione
CID 14985666
2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
CID 143749209
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile?
The IUPAC name of 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile (CID 143749220) is 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile.
What is the SMILES notation for 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile?
The canonical SMILES for 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile is Cc1cc(N(C)CCCCN2C(=O)c3ccccc3C2=O)ccc1N.N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N.
What is the InChIKey of 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile?
The InChIKey is IMOUJIGNACGOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C7H4N4O4/c1-14-13-15(9-10-18(14)21)22(2)11-5-6-12-23-19(24)16-7-3-4-8-17(16)20(23)25;8-3-4-1-5(10(12)13)2-6(7(4)9)11(14)15/h3-4,7-10,13H,5-6,11-12,21H2,1-2H3;1-2H,9H2.
What are the key properties of 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile?
2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile has a molecular weight of 545.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile is sourced from PubChem (CID 143749220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).