7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one

C10H7NO4 — CID 12925987

IUPAC7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one
SMILESO=C1c2cccc([N+](=O)[O-])c2OC12CC2
InChIInChI=1S/C10H7NO4/c12-9-6-2-1-3-7(11(13)14)8(6)15-10(9)4-5-10/h1-3H,4-5H2
InChIKeyJIHVGFJISVSOKK-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.70
Rot. Bonds1

About 7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one

7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one (PubChem CID 12925987) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one
PubChem CID12925987
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one
SMILESO=C1c2cccc([N+](=O)[O-])c2OC12CC2
InChIInChI=1S/C10H7NO4/c12-9-6-2-1-3-7(11(13)14)8(6)15-10(9)4-5-10/h1-3H,4-5H2
InChIKeyJIHVGFJISVSOKK-UHFFFAOYSA-N
XLogP1.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.70
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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Related Compounds

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CID 67822246
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Frequently Asked Questions

What is the IUPAC name of 7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one?
The IUPAC name of 7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one (CID 12925987) is 7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one.
What is the SMILES notation for 7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one?
The canonical SMILES for 7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one is O=C1c2cccc([N+](=O)[O-])c2OC12CC2.
What is the InChIKey of 7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one?
The InChIKey is JIHVGFJISVSOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c12-9-6-2-1-3-7(11(13)14)8(6)15-10(9)4-5-10/h1-3H,4-5H2.
What are the key properties of 7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one?
7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one has a molecular weight of 205.17 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one is sourced from PubChem (CID 12925987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).