2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione

C15H9BrN2O4 — CID 168516023

IUPAC2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
SMILESCc1cc([N+](=O)[O-])cc(Br)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H9BrN2O4/c1-8-6-9(18(21)22)7-12(16)13(8)17-14(19)10-4-2-3-5-11(10)15(17)20/h2-7H,1H3
InChIKeyPGUPTEIBXLDPEH-UHFFFAOYSA-N
MW361.15 g/mol
LogP3.47
Rot. Bonds2

About 2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione

2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione (PubChem CID 168516023) has the molecular formula C15H9BrN2O4 and a molecular weight of 361.15 g/mol. Its IUPAC name is 2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
PubChem CID168516023
Molecular FormulaC15H9BrN2O4
Molecular Weight361.15 g/mol
Exact Mass359.97
IUPAC Name2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
SMILESCc1cc([N+](=O)[O-])cc(Br)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H9BrN2O4/c1-8-6-9(18(21)22)7-12(16)13(8)17-14(19)10-4-2-3-5-11(10)15(17)20/h2-7H,1H3
InChIKeyPGUPTEIBXLDPEH-UHFFFAOYSA-N
XLogP3.47
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione
CID 168519735
1-(2,6-dimethyl-4-nitrophenyl)pyridin-2-one
CID 174684212
2-(4-bromo-2-chloro-6-methylphenyl)isoindole-1,3-dione
CID 168516145
2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione
CID 118326346
1-methyl-3-nitroanthracene-9,10-dione
CID 86256957
2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione
CID 67496401
1-(2-bromo-6-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691182
1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
CID 50880046
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
CID 168516776

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione (CID 168516023) is 2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione is Cc1cc([N+](=O)[O-])cc(Br)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione?
The InChIKey is PGUPTEIBXLDPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O4/c1-8-6-9(18(21)22)7-12(16)13(8)17-14(19)10-4-2-3-5-11(10)15(17)20/h2-7H,1H3.
What are the key properties of 2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione?
2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione has a molecular weight of 361.15 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 168516023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).