1-nitrophenoxazin-3-one

C12H6N2O4 — CID 56623997

IUPAC1-nitrophenoxazin-3-one
SMILESO=c1cc2oc3ccccc3nc-2c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N2O4/c15-7-5-9(14(16)17)12-11(6-7)18-10-4-2-1-3-8(10)13-12/h1-6H
InChIKeyCICGDUQZAUZTGQ-UHFFFAOYSA-N
MW242.19 g/mol
LogP2.20
Rot. Bonds1

About 1-nitrophenoxazin-3-one

1-nitrophenoxazin-3-one (PubChem CID 56623997) has the molecular formula C12H6N2O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 1-nitrophenoxazin-3-one.

Molecular Properties

Compound Name1-nitrophenoxazin-3-one
PubChem CID56623997
Molecular FormulaC12H6N2O4
Molecular Weight242.19 g/mol
Exact Mass242.03
IUPAC Name1-nitrophenoxazin-3-one
SMILESO=c1cc2oc3ccccc3nc-2c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N2O4/c15-7-5-9(14(16)17)12-11(6-7)18-10-4-2-1-3-8(10)13-12/h1-6H
InChIKeyCICGDUQZAUZTGQ-UHFFFAOYSA-N
XLogP2.20
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
N-(3-oxophenoxazin-1-yl)acetamide
CID 90793030
6-(1-benzofuran-2-yl)-N-methyl-5-nitropyridin-2-amine
CID 114734495
2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole
CID 67498796
11-nitropyrido[3,2-a]phenoxazin-5-one
CID 11011818
2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole
CID 132594561
3-(furan-2-yl)-1,4-benzoxazin-2-one
CID 164680158
1-(1,3-benzoxazol-2-yl)-1-phenyl-2-(2,4,6-trinitrophenyl)hydrazine
CID 87086050
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole
CID 135035772
2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
CID 134347255
2-(4-nitropyrazol-1-yl)-1,3-benzoxazole
CID 71864654

Frequently Asked Questions

What is the IUPAC name of 1-nitrophenoxazin-3-one?
The IUPAC name of 1-nitrophenoxazin-3-one (CID 56623997) is 1-nitrophenoxazin-3-one.
What is the SMILES notation for 1-nitrophenoxazin-3-one?
The canonical SMILES for 1-nitrophenoxazin-3-one is O=c1cc2oc3ccccc3nc-2c([N+](=O)[O-])c1.
What is the InChIKey of 1-nitrophenoxazin-3-one?
The InChIKey is CICGDUQZAUZTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O4/c15-7-5-9(14(16)17)12-11(6-7)18-10-4-2-1-3-8(10)13-12/h1-6H.
What are the key properties of 1-nitrophenoxazin-3-one?
1-nitrophenoxazin-3-one has a molecular weight of 242.19 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrophenoxazin-3-one is sourced from PubChem (CID 56623997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).