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

C15H8Br2N2O4 — CID 168519735

IUPAC2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione
SMILESCc1cc(Br)c(N2C(=O)c3ccccc3C2=O)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C15H8Br2N2O4/c1-7-6-10(16)13(11(17)12(7)19(22)23)18-14(20)8-4-2-3-5-9(8)15(18)21/h2-6H,1H3
InChIKeyUNMRXAXSCJNEQW-UHFFFAOYSA-N
MW440.05 g/mol
LogP4.23
Rot. Bonds2

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

2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione (PubChem CID 168519735) has the molecular formula C15H8Br2N2O4 and a molecular weight of 440.05 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione
PubChem CID168519735
Molecular FormulaC15H8Br2N2O4
Molecular Weight440.05 g/mol
Exact Mass437.89
IUPAC Name2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione
SMILESCc1cc(Br)c(N2C(=O)c3ccccc3C2=O)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C15H8Br2N2O4/c1-7-6-10(16)13(11(17)12(7)19(22)23)18-14(20)8-4-2-3-5-9(8)15(18)21/h2-6H,1H3
InChIKeyUNMRXAXSCJNEQW-UHFFFAOYSA-N
XLogP4.23
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.05
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione (CID 168519735) is 2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione is Cc1cc(Br)c(N2C(=O)c3ccccc3C2=O)c(Br)c1[N+](=O)[O-].
What is the InChIKey of 2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione?
The InChIKey is UNMRXAXSCJNEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2N2O4/c1-7-6-10(16)13(11(17)12(7)19(22)23)18-14(20)8-4-2-3-5-9(8)15(18)21/h2-6H,1H3.
What are the key properties of 2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione?
2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione has a molecular weight of 440.05 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 168519735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).