6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione

C22H18BrN3O4 — CID 126002765

IUPAC6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(Nc4cc(C)c(C)cc4Br)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C22H18BrN3O4/c1-4-25-21(27)14-7-5-6-13-19(14)15(22(25)28)10-18(26(29)30)20(13)24-17-9-12(3)11(2)8-16(17)23/h5-10,24H,4H2,1-3H3
InChIKeyOHKDBHPNNAYBDD-UHFFFAOYSA-N
MW468.31 g/mol
LogP5.49
Rot. Bonds4

About 6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione

6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 126002765) has the molecular formula C22H18BrN3O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is 6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID126002765
Molecular FormulaC22H18BrN3O4
Molecular Weight468.31 g/mol
Exact Mass467.05
IUPAC Name6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(Nc4cc(C)c(C)cc4Br)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C22H18BrN3O4/c1-4-25-21(27)14-7-5-6-13-19(14)15(22(25)28)10-18(26(29)30)20(13)24-17-9-12(3)11(2)8-16(17)23/h5-10,24H,4H2,1-3H3
InChIKeyOHKDBHPNNAYBDD-UHFFFAOYSA-N
XLogP5.49
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.31
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 44579397
6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 16761013
6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione
CID 175028742
6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 9499456
N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide
CID 126003706
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid
CID 126001885
6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione
CID 4646153
8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 542711
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 160954805
N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 3404806

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 126002765) is 6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione is CCN1C(=O)c2cccc3c(Nc4cc(C)c(C)cc4Br)c([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is OHKDBHPNNAYBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O4/c1-4-25-21(27)14-7-5-6-13-19(14)15(22(25)28)10-18(26(29)30)20(13)24-17-9-12(3)11(2)8-16(17)23/h5-10,24H,4H2,1-3H3.
What are the key properties of 6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione?
6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 468.31 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 126002765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).