2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole

C21H12N2O4 — CID 177256679

IUPAC2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc3c4ccccc4c4ccccc4c3o2)o1
InChIInChI=1S/C21H12N2O4/c24-23(25)19-12-10-13(26-19)9-11-18-22-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)21(20)27-18/h1-12H/b11-9+
InChIKeyOESRJTOUCKVVDG-PKNBQFBNSA-N
MW356.34 g/mol
LogP5.81
Rot. Bonds3

About 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole

2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole (PubChem CID 177256679) has the molecular formula C21H12N2O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole.

Molecular Properties

Compound Name2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole
PubChem CID177256679
Molecular FormulaC21H12N2O4
Molecular Weight356.34 g/mol
Exact Mass356.08
IUPAC Name2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc3c4ccccc4c4ccccc4c3o2)o1
InChIInChI=1S/C21H12N2O4/c24-23(25)19-12-10-13(26-19)9-11-18-22-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)21(20)27-18/h1-12H/b11-9+
InChIKeyOESRJTOUCKVVDG-PKNBQFBNSA-N
XLogP5.81
TPSA82.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.34
LogP ≤ 55.81
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole?
The IUPAC name of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole (CID 177256679) is 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole.
What is the SMILES notation for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole?
The canonical SMILES for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole is O=[N+]([O-])c1ccc(/C=C/c2nc3c4ccccc4c4ccccc4c3o2)o1.
What is the InChIKey of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole?
The InChIKey is OESRJTOUCKVVDG-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H12N2O4/c24-23(25)19-12-10-13(26-19)9-11-18-22-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)21(20)27-18/h1-12H/b11-9+.
What are the key properties of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole?
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole has a molecular weight of 356.34 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]phenanthro[9,10-d][1,3]oxazole is sourced from PubChem (CID 177256679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).