6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one

C20H17BrN2O2 — CID 14512391

IUPAC6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one
SMILESCCN(CC)c1ccc2nc3c4ccccc4c(=O)c(Br)c-3oc2c1
InChIInChI=1S/C20H17BrN2O2/c1-3-23(4-2)12-9-10-15-16(11-12)25-20-17(21)19(24)14-8-6-5-7-13(14)18(20)22-15/h5-11H,3-4H2,1-2H3
InChIKeyNZYXIFWQOYQTHB-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.05
Rot. Bonds3

About 6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one

6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one (PubChem CID 14512391) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one.

Molecular Properties

Compound Name6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one
PubChem CID14512391
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one
SMILESCCN(CC)c1ccc2nc3c4ccccc4c(=O)c(Br)c-3oc2c1
InChIInChI=1S/C20H17BrN2O2/c1-3-23(4-2)12-9-10-15-16(11-12)25-20-17(21)19(24)14-8-6-5-7-13(14)18(20)22-15/h5-11H,3-4H2,1-2H3
InChIKeyNZYXIFWQOYQTHB-UHFFFAOYSA-N
XLogP5.05
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one?
The IUPAC name of 6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one (CID 14512391) is 6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one.
What is the SMILES notation for 6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one?
The canonical SMILES for 6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one is CCN(CC)c1ccc2nc3c4ccccc4c(=O)c(Br)c-3oc2c1.
What is the InChIKey of 6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one?
The InChIKey is NZYXIFWQOYQTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2/c1-3-23(4-2)12-9-10-15-16(11-12)25-20-17(21)19(24)14-8-6-5-7-13(14)18(20)22-15/h5-11H,3-4H2,1-2H3.
What are the key properties of 6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one?
6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one has a molecular weight of 397.27 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one is sourced from PubChem (CID 14512391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).