7-nitro-3H-2-benzofuran-1-one

C8H5NO4 — CID 848528

IUPAC7-nitro-3H-2-benzofuran-1-one
SMILESO=C1OCc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C8H5NO4/c10-8-7-5(4-13-8)2-1-3-6(7)9(11)12/h1-3H,4H2
InChIKeyBFIGXRQYMBKAIR-UHFFFAOYSA-N
MW179.13 g/mol
LogP1.27
Rot. Bonds1

About 7-nitro-3H-2-benzofuran-1-one

7-nitro-3H-2-benzofuran-1-one (PubChem CID 848528) has the molecular formula C8H5NO4 and a molecular weight of 179.13 g/mol. Its IUPAC name is 7-nitro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-nitro-3H-2-benzofuran-1-one
PubChem CID848528
Molecular FormulaC8H5NO4
Molecular Weight179.13 g/mol
Exact Mass179.02
IUPAC Name7-nitro-3H-2-benzofuran-1-one
SMILESO=C1OCc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C8H5NO4/c10-8-7-5(4-13-8)2-1-3-6(7)9(11)12/h1-3H,4H2
InChIKeyBFIGXRQYMBKAIR-UHFFFAOYSA-N
XLogP1.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 51.27
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 7-nitro-3H-2-benzofuran-1-one?
The IUPAC name of 7-nitro-3H-2-benzofuran-1-one (CID 848528) is 7-nitro-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-nitro-3H-2-benzofuran-1-one?
The canonical SMILES for 7-nitro-3H-2-benzofuran-1-one is O=C1OCc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 7-nitro-3H-2-benzofuran-1-one?
The InChIKey is BFIGXRQYMBKAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO4/c10-8-7-5(4-13-8)2-1-3-6(7)9(11)12/h1-3H,4H2.
What are the key properties of 7-nitro-3H-2-benzofuran-1-one?
7-nitro-3H-2-benzofuran-1-one has a molecular weight of 179.13 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3H-2-benzofuran-1-one is sourced from PubChem (CID 848528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).