4-nitro-2-benzofuran-1,3-dione

C8H3NO5 — CID 21631

IUPAC4-nitro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
InChIKeyROFZMKDROVBLNY-UHFFFAOYSA-N
MW193.11 g/mol
LogP0.91
Rot. Bonds1

About 4-nitro-2-benzofuran-1,3-dione

4-nitro-2-benzofuran-1,3-dione (PubChem CID 21631) has the molecular formula C8H3NO5 and a molecular weight of 193.11 g/mol. Its IUPAC name is 4-nitro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-benzofuran-1,3-dione
PubChem CID21631
Molecular FormulaC8H3NO5
Molecular Weight193.11 g/mol
Exact Mass193.00
IUPAC Name4-nitro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
InChIKeyROFZMKDROVBLNY-UHFFFAOYSA-N
XLogP0.91
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.11
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one
CID 145477090
4-chloro-7-nitro-2-benzofuran-1,3-dione
CID 118197522
4-nitroisoindole-1,3-dione
CID 11779
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione
CID 54066898
8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 14746005
(3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one
CID 102077269
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 542711
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606
11-nitrobenzo[a]phenalen-7-one
CID 11821842
(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
CID 69098574

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-benzofuran-1,3-dione?
The IUPAC name of 4-nitro-2-benzofuran-1,3-dione (CID 21631) is 4-nitro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-nitro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-nitro-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 4-nitro-2-benzofuran-1,3-dione?
The InChIKey is ROFZMKDROVBLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H.
What are the key properties of 4-nitro-2-benzofuran-1,3-dione?
4-nitro-2-benzofuran-1,3-dione has a molecular weight of 193.11 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-benzofuran-1,3-dione is sourced from PubChem (CID 21631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).