2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione

C18H9NO5 — CID 14592583

IUPAC2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2oc(-c3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C18H9NO5/c20-16-12-3-1-2-4-13(12)17(21)18-14(16)9-15(24-18)10-5-7-11(8-6-10)19(22)23/h1-9H
InChIKeyOZZFRJUTKCRZTH-UHFFFAOYSA-N
MW319.27 g/mol
LogP3.63
Rot. Bonds2

About 2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione

2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 14592583) has the molecular formula C18H9NO5 and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID14592583
Molecular FormulaC18H9NO5
Molecular Weight319.27 g/mol
Exact Mass319.05
IUPAC Name2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2oc(-c3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C18H9NO5/c20-16-12-3-1-2-4-13(12)17(21)18-14(16)9-15(24-18)10-5-7-11(8-6-10)19(22)23/h1-9H
InChIKeyOZZFRJUTKCRZTH-UHFFFAOYSA-N
XLogP3.63
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-nitrophenyl)-2-phenylfuran-3-yl]benzonitrile
CID 53349945
2-(4-nitrophenyl)-1-benzofuran
CID 638459
2-(4-nitrophenyl)chromen-4-one
CID 622510
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
2-aminobenzo[f][1]benzofuran-4,9-dione
CID 123549190
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole
CID 135035772
3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
CID 71545162
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
5-(4-nitrophenyl)-3H-1,3-oxazol-2-one
CID 822133
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
5-methyl-3-(4-nitrophenyl)cyclopenta[c]pyran
CID 150805436

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione (CID 14592583) is 2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione is O=C1c2ccccc2C(=O)c2oc(-c3ccc([N+](=O)[O-])cc3)cc21.
What is the InChIKey of 2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is OZZFRJUTKCRZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9NO5/c20-16-12-3-1-2-4-13(12)17(21)18-14(16)9-15(24-18)10-5-7-11(8-6-10)19(22)23/h1-9H.
What are the key properties of 2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione?
2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 319.27 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 14592583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).