2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione

C21H11BrN2O3 — CID 168517470

IUPAC2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2oc(-c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C21H11BrN2O3/c22-13-7-5-12(6-8-13)19-23-17-11-14(9-10-18(17)27-19)24-20(25)15-3-1-2-4-16(15)21(24)26/h1-11H
InChIKeyBWLZTFUNQBWVKN-UHFFFAOYSA-N
MW419.23 g/mol
LogP5.06
Rot. Bonds2

About 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione

2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione (PubChem CID 168517470) has the molecular formula C21H11BrN2O3 and a molecular weight of 419.23 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
PubChem CID168517470
Molecular FormulaC21H11BrN2O3
Molecular Weight419.23 g/mol
Exact Mass418.00
IUPAC Name2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2oc(-c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C21H11BrN2O3/c22-13-7-5-12(6-8-13)19-23-17-11-14(9-10-18(17)27-19)24-20(25)15-3-1-2-4-16(15)21(24)26/h1-11H
InChIKeyBWLZTFUNQBWVKN-UHFFFAOYSA-N
XLogP5.06
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.23
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione (CID 168517470) is 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2oc(-c3ccc(Br)cc3)nc2c1.
What is the InChIKey of 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione?
The InChIKey is BWLZTFUNQBWVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrN2O3/c22-13-7-5-12(6-8-13)19-23-17-11-14(9-10-18(17)27-19)24-20(25)15-3-1-2-4-16(15)21(24)26/h1-11H.
What are the key properties of 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione?
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione has a molecular weight of 419.23 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 168517470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).