2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione

C19H11NO5 — CID 102224211

IUPAC2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(COc2ccc3nc4ccc(=O)cc-4oc3c2)=C1
InChIInChI=1S/C19H11NO5/c21-12-2-6-17(23)11(7-12)10-24-14-3-5-16-19(9-14)25-18-8-13(22)1-4-15(18)20-16/h1-9H,10H2
InChIKeyOLTVZIWKXIJLQF-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.31
Rot. Bonds3

About 2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione

2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 102224211) has the molecular formula C19H11NO5 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID102224211
Molecular FormulaC19H11NO5
Molecular Weight333.30 g/mol
Exact Mass333.06
IUPAC Name2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(COc2ccc3nc4ccc(=O)cc-4oc3c2)=C1
InChIInChI=1S/C19H11NO5/c21-12-2-6-17(23)11(7-12)10-24-14-3-5-16-19(9-14)25-18-8-13(22)1-4-15(18)20-16/h1-9H,10H2
InChIKeyOLTVZIWKXIJLQF-UHFFFAOYSA-N
XLogP2.31
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
CID 176797652
disodium;(7-oxophenoxazin-3-yl) phosphate
CID 171379159
2-methylpropyl (7-oxophenoxazin-3-yl) carbonate
CID 4126589
7-chlorophenoxazin-3-one
CID 71114704
7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one
CID 177394677
7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one
CID 157403825
7-oxophenoxazine-3-carbaldehyde
CID 18627781
[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one
CID 158130403
7-oxophenoxazine-3-carboxamide
CID 67872147
7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one
CID 91028133
7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenoxazin-3-one
CID 177445127
7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one
CID 56637859

Frequently Asked Questions

What is the IUPAC name of 2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione (CID 102224211) is 2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(COc2ccc3nc4ccc(=O)cc-4oc3c2)=C1.
What is the InChIKey of 2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OLTVZIWKXIJLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO5/c21-12-2-6-17(23)11(7-12)10-24-14-3-5-16-19(9-14)25-18-8-13(22)1-4-15(18)20-16/h1-9H,10H2.
What are the key properties of 2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione?
2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 333.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102224211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).