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

C19H12BrN3O4 — CID 16761013

IUPAC6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccccc1NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H12BrN3O4/c1-10-5-2-3-8-14(10)21-22-18(24)12-7-4-6-11-16(12)13(19(22)25)9-15(17(11)20)23(26)27/h2-9,21H,1H3
InChIKeyLZYKYGZNWOXXGL-UHFFFAOYSA-N
MW426.23 g/mol
LogP4.44
Rot. Bonds3

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

6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 16761013) has the molecular formula C19H12BrN3O4 and a molecular weight of 426.23 g/mol. Its IUPAC name is 6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID16761013
Molecular FormulaC19H12BrN3O4
Molecular Weight426.23 g/mol
Exact Mass425.00
IUPAC Name6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccccc1NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H12BrN3O4/c1-10-5-2-3-8-14(10)21-22-18(24)12-7-4-6-11-16(12)13(19(22)25)9-15(17(11)20)23(26)27/h2-9,21H,1H3
InChIKeyLZYKYGZNWOXXGL-UHFFFAOYSA-N
XLogP4.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 54.44
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'}

Analyze 6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 3404806
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-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 633202
6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 126002765
4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
CID 126002623
1-bromo-2-methyl-4-nitronaphthalene
CID 121218286
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
5-bromo-8-methyl-6-nitroquinoline
CID 11207866
N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide
CID 126003706
6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione
CID 2828048

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 16761013) is 6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione is Cc1ccccc1NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is LZYKYGZNWOXXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O4/c1-10-5-2-3-8-14(10)21-22-18(24)12-7-4-6-11-16(12)13(19(22)25)9-15(17(11)20)23(26)27/h2-9,21H,1H3.
What are the key properties of 6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 426.23 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 16761013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).