2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione

C19H13BrN2O3 — CID 14663369

IUPAC2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione
SMILESCC1=C2OCC(=O)N(c3ccc(Br)cc3)N=C2c2ccccc2C1=O
InChIInChI=1S/C19H13BrN2O3/c1-11-18(24)15-5-3-2-4-14(15)17-19(11)25-10-16(23)22(21-17)13-8-6-12(20)7-9-13/h2-9H,10H2,1H3
InChIKeyYOFNMZLKBKHMEH-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.69
Rot. Bonds1

About 2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione

2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione (PubChem CID 14663369) has the molecular formula C19H13BrN2O3 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione
PubChem CID14663369
Molecular FormulaC19H13BrN2O3
Molecular Weight397.23 g/mol
Exact Mass396.01
IUPAC Name2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione
SMILESCC1=C2OCC(=O)N(c3ccc(Br)cc3)N=C2c2ccccc2C1=O
InChIInChI=1S/C19H13BrN2O3/c1-11-18(24)15-5-3-2-4-14(15)17-19(11)25-10-16(23)22(21-17)13-8-6-12(20)7-9-13/h2-9H,10H2,1H3
InChIKeyYOFNMZLKBKHMEH-UHFFFAOYSA-N
XLogP3.69
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione?
The IUPAC name of 2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione (CID 14663369) is 2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione.
What is the SMILES notation for 2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione?
The canonical SMILES for 2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione is CC1=C2OCC(=O)N(c3ccc(Br)cc3)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione?
The InChIKey is YOFNMZLKBKHMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O3/c1-11-18(24)15-5-3-2-4-14(15)17-19(11)25-10-16(23)22(21-17)13-8-6-12(20)7-9-13/h2-9H,10H2,1H3.
What are the key properties of 2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione?
2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione has a molecular weight of 397.23 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione is sourced from PubChem (CID 14663369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).