1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one

C19H17N3O6 — CID 123859095

IUPAC1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one
SMILESCN(C)c1ccc2nc3c(COOn4c(O)ccc4O)cc(=O)cc-3oc2c1
InChIInChI=1S/C19H17N3O6/c1-21(2)12-3-4-14-15(8-12)27-16-9-13(23)7-11(19(16)20-14)10-26-28-22-17(24)5-6-18(22)25/h3-9,24-25H,10H2,1-2H3
InChIKeyIGGWLTROLQUOFC-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.13
Rot. Bonds5

About 1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one

1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one (PubChem CID 123859095) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one.

Molecular Properties

Compound Name1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one
PubChem CID123859095
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one
SMILESCN(C)c1ccc2nc3c(COOn4c(O)ccc4O)cc(=O)cc-3oc2c1
InChIInChI=1S/C19H17N3O6/c1-21(2)12-3-4-14-15(8-12)27-16-9-13(23)7-11(19(16)20-14)10-26-28-22-17(24)5-6-18(22)25/h3-9,24-25H,10H2,1-2H3
InChIKeyIGGWLTROLQUOFC-UHFFFAOYSA-N
XLogP2.13
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one?
The IUPAC name of 1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one (CID 123859095) is 1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one.
What is the SMILES notation for 1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one?
The canonical SMILES for 1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one is CN(C)c1ccc2nc3c(COOn4c(O)ccc4O)cc(=O)cc-3oc2c1.
What is the InChIKey of 1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one?
The InChIKey is IGGWLTROLQUOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-21(2)12-3-4-14-15(8-12)27-16-9-13(23)7-11(19(16)20-14)10-26-28-22-17(24)5-6-18(22)25/h3-9,24-25H,10H2,1-2H3.
What are the key properties of 1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one?
1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one has a molecular weight of 383.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one is sourced from PubChem (CID 123859095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).