2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione

C17H8BrN3O6 — CID 1302516

IUPAC2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1nc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C17H8BrN3O6/c18-8-1-4-13-12(5-8)17(24)27-14(19-13)7-20-15(22)10-3-2-9(21(25)26)6-11(10)16(20)23/h1-6H,7H2
InChIKeyFLRHLALAFYOUGF-UHFFFAOYSA-N
MW430.17 g/mol
LogP2.65
Rot. Bonds3

About 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione

2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione (PubChem CID 1302516) has the molecular formula C17H8BrN3O6 and a molecular weight of 430.17 g/mol. Its IUPAC name is 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione
PubChem CID1302516
Molecular FormulaC17H8BrN3O6
Molecular Weight430.17 g/mol
Exact Mass428.96
IUPAC Name2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1nc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C17H8BrN3O6/c18-8-1-4-13-12(5-8)17(24)27-14(19-13)7-20-15(22)10-3-2-9(21(25)26)6-11(10)16(20)23/h1-6H,7H2
InChIKeyFLRHLALAFYOUGF-UHFFFAOYSA-N
XLogP2.65
TPSA123.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.17
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione (CID 1302516) is 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1nc2ccc(Br)cc2c(=O)o1.
What is the InChIKey of 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is FLRHLALAFYOUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrN3O6/c18-8-1-4-13-12(5-8)17(24)27-14(19-13)7-20-15(22)10-3-2-9(21(25)26)6-11(10)16(20)23/h1-6H,7H2.
What are the key properties of 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione?
2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 430.17 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 1302516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).