2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione

C25H23BrN6O4 — CID 143749249

IUPAC2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione
SMILESCc1cc(N(C)CCN2C(=O)c3ccccc3C2=O)ccc1N.N#Cc1cc([N+](=O)[O-])cc(Br)c1N
InChIInChI=1S/C18H19N3O2.C7H4BrN3O2/c1-12-11-13(7-8-16(12)19)20(2)9-10-21-17(22)14-5-3-4-6-15(14)18(21)23;8-6-2-5(11(12)13)1-4(3-9)7(6)10/h3-8,11H,9-10,19H2,1-2H3;1-2H,10H2
InChIKeyRAOQCWWDFMMHDZ-UHFFFAOYSA-N
MW551.40 g/mol
LogP4.12
Rot. Bonds5

About 2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione

2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione (PubChem CID 143749249) has the molecular formula C25H23BrN6O4 and a molecular weight of 551.40 g/mol. Its IUPAC name is 2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione
PubChem CID143749249
Molecular FormulaC25H23BrN6O4
Molecular Weight551.40 g/mol
Exact Mass550.10
IUPAC Name2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione
SMILESCc1cc(N(C)CCN2C(=O)c3ccccc3C2=O)ccc1N.N#Cc1cc([N+](=O)[O-])cc(Br)c1N
InChIInChI=1S/C18H19N3O2.C7H4BrN3O2/c1-12-11-13(7-8-16(12)19)20(2)9-10-21-17(22)14-5-3-4-6-15(14)18(21)23;8-6-2-5(11(12)13)1-4(3-9)7(6)10/h3-8,11H,9-10,19H2,1-2H3;1-2H,10H2
InChIKeyRAOQCWWDFMMHDZ-UHFFFAOYSA-N
XLogP4.12
TPSA159.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-amino-N,3-dimethylanilino)butyl]isoindole-1,3-dione;2-amino-3,5-dinitrobenzonitrile
CID 143749220
N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline
CID 143749186
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-[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-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
CID 143749209
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434988
2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione
CID 67496401
2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
CID 168516023
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
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-phenylbenzamide
CID 3946893
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione (CID 143749249) is 2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione is Cc1cc(N(C)CCN2C(=O)c3ccccc3C2=O)ccc1N.N#Cc1cc([N+](=O)[O-])cc(Br)c1N.
What is the InChIKey of 2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione?
The InChIKey is RAOQCWWDFMMHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C7H4BrN3O2/c1-12-11-13(7-8-16(12)19)20(2)9-10-21-17(22)14-5-3-4-6-15(14)18(21)23;8-6-2-5(11(12)13)1-4(3-9)7(6)10/h3-8,11H,9-10,19H2,1-2H3;1-2H,10H2.
What are the key properties of 2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione?
2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione has a molecular weight of 551.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-5-nitrobenzonitrile;2-[2-(4-amino-N,3-dimethylanilino)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 143749249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).