3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine

C24H16N2O3 — CID 70697449

IUPAC3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
SMILESO=[N+]([O-])c1ccc(C2=NC(c3ccccc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C24H16N2O3/c27-26(28)19-13-10-18(11-14-19)24-25-23(17-7-2-1-3-8-17)22-20-9-5-4-6-16(20)12-15-21(22)29-24/h1-15,23H
InChIKeyXGEMGTGGGJHVSB-UHFFFAOYSA-N
MW380.40 g/mol
LogP5.68
Rot. Bonds3

About 3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine

3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine (PubChem CID 70697449) has the molecular formula C24H16N2O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
PubChem CID70697449
Molecular FormulaC24H16N2O3
Molecular Weight380.40 g/mol
Exact Mass380.12
IUPAC Name3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
SMILESO=[N+]([O-])c1ccc(C2=NC(c3ccccc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C24H16N2O3/c27-26(28)19-13-10-18(11-14-19)24-25-23(17-7-2-1-3-8-17)22-20-9-5-4-6-16(20)12-15-21(22)29-24/h1-15,23H
InChIKeyXGEMGTGGGJHVSB-UHFFFAOYSA-N
XLogP5.68
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of 3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine (CID 70697449) is 3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for 3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for 3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine is O=[N+]([O-])c1ccc(C2=NC(c3ccccc3)c3c(ccc4ccccc34)O2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine?
The InChIKey is XGEMGTGGGJHVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3/c27-26(28)19-13-10-18(11-14-19)24-25-23(17-7-2-1-3-8-17)22-20-9-5-4-6-16(20)12-15-21(22)29-24/h1-15,23H.
What are the key properties of 3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine?
3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine has a molecular weight of 380.40 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 70697449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).