5-nitro-1-benzofuran-2-carboxylic acid

C9H5NO5 — CID 1477128

IUPAC5-nitro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C9H5NO5/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
InChIKeyLZKWLHXJPIKJSJ-UHFFFAOYSA-N
MW207.14 g/mol
LogP2.04
Rot. Bonds2

About 5-nitro-1-benzofuran-2-carboxylic acid

5-nitro-1-benzofuran-2-carboxylic acid (PubChem CID 1477128) has the molecular formula C9H5NO5 and a molecular weight of 207.14 g/mol. Its IUPAC name is 5-nitro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1-benzofuran-2-carboxylic acid
PubChem CID1477128
Molecular FormulaC9H5NO5
Molecular Weight207.14 g/mol
Exact Mass207.02
IUPAC Name5-nitro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C9H5NO5/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
InChIKeyLZKWLHXJPIKJSJ-UHFFFAOYSA-N
XLogP2.04
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.14
LogP ≤ 52.04
H-Bond Donors ≤ 51
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 5-nitro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-nitro-1-benzofuran-2-carboxylic acid (CID 1477128) is 5-nitro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-nitro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-nitro-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 5-nitro-1-benzofuran-2-carboxylic acid?
The InChIKey is LZKWLHXJPIKJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO5/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12).
What are the key properties of 5-nitro-1-benzofuran-2-carboxylic acid?
5-nitro-1-benzofuran-2-carboxylic acid has a molecular weight of 207.14 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 1477128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).