2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione

C17H8Br2N2O4 — CID 1238226

IUPAC2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2c(Br)cc(Br)cc2c(=O)o1
InChIInChI=1S/C17H8Br2N2O4/c18-8-5-11-14(12(19)6-8)20-13(25-17(11)24)7-21-15(22)9-3-1-2-4-10(9)16(21)23/h1-6H,7H2
InChIKeyHACKEWXNRCOWMH-UHFFFAOYSA-N
MW464.07 g/mol
LogP3.51
Rot. Bonds2

About 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione

2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 1238226) has the molecular formula C17H8Br2N2O4 and a molecular weight of 464.07 g/mol. Its IUPAC name is 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID1238226
Molecular FormulaC17H8Br2N2O4
Molecular Weight464.07 g/mol
Exact Mass461.89
IUPAC Name2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2c(Br)cc(Br)cc2c(=O)o1
InChIInChI=1S/C17H8Br2N2O4/c18-8-5-11-14(12(19)6-8)20-13(25-17(11)24)7-21-15(22)9-3-1-2-4-10(9)16(21)23/h1-6H,7H2
InChIKeyHACKEWXNRCOWMH-UHFFFAOYSA-N
XLogP3.51
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.07
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione with MolForge

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Related Compounds

1H-Isoindole-1,3(2H)-dione, 2-((4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 589907
1H-Isoindole-1,3(2H)-dione, 2-((6-iodo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1036244
1H-Isoindole-1,3(2H)-dione, 2-((6-bromo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1040700
5-(6-Bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione
CID 1260103
5-(6-Bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 2885161
5-(6-Bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione
CID 1026112
2-[(6-bromo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl]-5-nitro-1H-isoindole-1,3(2H)-dione
CID 1302516
5-(6-Bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
CID 1025929
2-benzyl-5-(6-bromo-4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 1288570
5-(6-bromo-4-oxo-4H-3,1-benzoxazin-2-yl)-2-ethyl-1H-isoindole-1,3(2H)-dione
CID 4243875
2-[(6-Methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
CID 2835760
2-[2-(7-Bromo-4-oxo-3,1-benzoxazin-2-yl)ethyl]isoindole-1,3-dione
CID 176408512

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (CID 1238226) is 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2c(Br)cc(Br)cc2c(=O)o1.
What is the InChIKey of 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is HACKEWXNRCOWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Br2N2O4/c18-8-5-11-14(12(19)6-8)20-13(25-17(11)24)7-21-15(22)9-3-1-2-4-10(9)16(21)23/h1-6H,7H2.
What are the key properties of 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 464.07 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dibromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 1238226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).