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

C17H9BrN2O4 — CID 1040700

IUPAC2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C17H9BrN2O4/c18-9-5-6-13-12(7-9)17(23)24-14(19-13)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2
InChIKeyUMFSKWFWODNSME-UHFFFAOYSA-N
MW385.17 g/mol
LogP2.75
Rot. Bonds2

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

2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 1040700) has the molecular formula C17H9BrN2O4 and a molecular weight of 385.17 g/mol. Its IUPAC name is 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID1040700
Molecular FormulaC17H9BrN2O4
Molecular Weight385.17 g/mol
Exact Mass383.97
IUPAC Name2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C17H9BrN2O4/c18-9-5-6-13-12(7-9)17(23)24-14(19-13)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2
InChIKeyUMFSKWFWODNSME-UHFFFAOYSA-N
XLogP2.75
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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-((6,8-dibromo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1238226
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-bromo-2-{[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoic acid
CID 1329208
2-(4-bromo-2-methylphenyl)-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 1363473
5-(6-Bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
CID 1025929
2-[(7-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)methyl]-1H-isoindole-1,3(2H)-dione
CID 742604
4-bromobenzyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoate
CID 1214002

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (CID 1040700) is 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2ccc(Br)cc2c(=O)o1.
What is the InChIKey of 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is UMFSKWFWODNSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN2O4/c18-9-5-6-13-12(7-9)17(23)24-14(19-13)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2.
What are the key properties of 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 385.17 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 1040700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).