3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine

C20H12N4O3 — CID 14040808

IUPAC3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine
SMILESO=[N+]([O-])c1ccc(C2=Nc3cc4nc5ccccc5nc4cc3OC2)cc1
InChIInChI=1S/C20H12N4O3/c25-24(26)13-7-5-12(6-8-13)19-11-27-20-10-17-16(9-18(20)23-19)21-14-3-1-2-4-15(14)22-17/h1-10H,11H2
InChIKeyIRRWAOOFAQMOHJ-UHFFFAOYSA-N
MW356.34 g/mol
LogP4.20
Rot. Bonds2

About 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine

3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine (PubChem CID 14040808) has the molecular formula C20H12N4O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine
PubChem CID14040808
Molecular FormulaC20H12N4O3
Molecular Weight356.34 g/mol
Exact Mass356.09
IUPAC Name3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine
SMILESO=[N+]([O-])c1ccc(C2=Nc3cc4nc5ccccc5nc4cc3OC2)cc1
InChIInChI=1S/C20H12N4O3/c25-24(26)13-7-5-12(6-8-13)19-11-27-20-10-17-16(9-18(20)23-19)21-14-3-1-2-4-15(14)22-17/h1-10H,11H2
InChIKeyIRRWAOOFAQMOHJ-UHFFFAOYSA-N
XLogP4.20
TPSA90.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-3-phenyl-2H-1,4-benzoxazine
CID 90409179
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11614691
3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine
CID 24905598
9-[5-(4-nitrophenyl)tetrazol-1-yl]acridine
CID 101223337
(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 7164462
1,3-dinitrophenazine
CID 78388402
(4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 101036321

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine?
The IUPAC name of 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine (CID 14040808) is 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine.
What is the SMILES notation for 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine?
The canonical SMILES for 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine is O=[N+]([O-])c1ccc(C2=Nc3cc4nc5ccccc5nc4cc3OC2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine?
The InChIKey is IRRWAOOFAQMOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O3/c25-24(26)13-7-5-12(6-8-13)19-11-27-20-10-17-16(9-18(20)23-19)21-14-3-1-2-4-15(14)22-17/h1-10H,11H2.
What are the key properties of 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine?
3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine has a molecular weight of 356.34 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine is sourced from PubChem (CID 14040808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).