2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

C23H13BrN2O4 — CID 1363473

IUPAC2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESCc1cc(Br)ccc1N1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIInChI=1S/C23H13BrN2O4/c1-12-10-14(24)7-9-19(12)26-21(27)15-8-6-13(11-17(15)22(26)28)20-25-18-5-3-2-4-16(18)23(29)30-20/h2-11H,1H3
InChIKeyWMWIYMMKZRJQEV-UHFFFAOYSA-N
MW461.27 g/mol
LogP4.73
Rot. Bonds2

About 2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (PubChem CID 1363473) has the molecular formula C23H13BrN2O4 and a molecular weight of 461.27 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
PubChem CID1363473
Molecular FormulaC23H13BrN2O4
Molecular Weight461.27 g/mol
Exact Mass460.01
IUPAC Name2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESCc1cc(Br)ccc1N1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIInChI=1S/C23H13BrN2O4/c1-12-10-14(24)7-9-19(12)26-21(27)15-8-6-13(11-17(15)22(26)28)20-25-18-5-3-2-4-16(18)23(29)30-20/h2-11H,1H3
InChIKeyWMWIYMMKZRJQEV-UHFFFAOYSA-N
XLogP4.73
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 1025927
CID 1025927
CID 1040700
CID 1040700
CID 1119100
CID 1119100
CID 4224323
CID 4224323
CID 1025998
CID 1025998
CID 1043258
CID 1043258
CID 626257
CID 626257
CID 1260103
CID 1260103
CID 1903368
CID 1903368
CID 2885161
CID 2885161
CID 1025934
CID 1025934
CID 869608
CID 869608

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (CID 1363473) is 2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is Cc1cc(Br)ccc1N1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The InChIKey is WMWIYMMKZRJQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN2O4/c1-12-10-14(24)7-9-19(12)26-21(27)15-8-6-13(11-17(15)22(26)28)20-25-18-5-3-2-4-16(18)23(29)30-20/h2-11H,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione has a molecular weight of 461.27 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 1363473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).