1,2,4,7-tetrabromophenoxazin-3-one

C12H3Br4NO2 — CID 71415762

IUPAC1,2,4,7-tetrabromophenoxazin-3-one
SMILESO=c1c(Br)c2oc3cc(Br)ccc3nc-2c(Br)c1Br
InChIInChI=1S/C12H3Br4NO2/c13-4-1-2-5-6(3-4)19-12-9(16)11(18)8(15)7(14)10(12)17-5/h1-3H
InChIKeySXAZSLHMKAGQLE-UHFFFAOYSA-N
MW512.78 g/mol
LogP5.34
Rot. Bonds

About 1,2,4,7-tetrabromophenoxazin-3-one

1,2,4,7-tetrabromophenoxazin-3-one (PubChem CID 71415762) has the molecular formula C12H3Br4NO2 and a molecular weight of 512.78 g/mol. Its IUPAC name is 1,2,4,7-tetrabromophenoxazin-3-one.

Molecular Properties

Compound Name1,2,4,7-tetrabromophenoxazin-3-one
PubChem CID71415762
Molecular FormulaC12H3Br4NO2
Molecular Weight512.78 g/mol
Exact Mass508.69
IUPAC Name1,2,4,7-tetrabromophenoxazin-3-one
SMILESO=c1c(Br)c2oc3cc(Br)ccc3nc-2c(Br)c1Br
InChIInChI=1S/C12H3Br4NO2/c13-4-1-2-5-6(3-4)19-12-9(16)11(18)8(15)7(14)10(12)17-5/h1-3H
InChIKeySXAZSLHMKAGQLE-UHFFFAOYSA-N
XLogP5.34
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,7-tetrabromophenoxazin-3-one?
The IUPAC name of 1,2,4,7-tetrabromophenoxazin-3-one (CID 71415762) is 1,2,4,7-tetrabromophenoxazin-3-one.
What is the SMILES notation for 1,2,4,7-tetrabromophenoxazin-3-one?
The canonical SMILES for 1,2,4,7-tetrabromophenoxazin-3-one is O=c1c(Br)c2oc3cc(Br)ccc3nc-2c(Br)c1Br.
What is the InChIKey of 1,2,4,7-tetrabromophenoxazin-3-one?
The InChIKey is SXAZSLHMKAGQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Br4NO2/c13-4-1-2-5-6(3-4)19-12-9(16)11(18)8(15)7(14)10(12)17-5/h1-3H.
What are the key properties of 1,2,4,7-tetrabromophenoxazin-3-one?
1,2,4,7-tetrabromophenoxazin-3-one has a molecular weight of 512.78 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,7-tetrabromophenoxazin-3-one is sourced from PubChem (CID 71415762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).