2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine

C15H12N2O4 — CID 145332594

IUPAC2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine
SMILESO=[N+]([O-])c1ccc(Oc2cccc3c2C2(CC2)CO3)cn1
InChIInChI=1S/C15H12N2O4/c18-17(19)13-5-4-10(8-16-13)21-12-3-1-2-11-14(12)15(6-7-15)9-20-11/h1-5,8H,6-7,9H2
InChIKeyVLKCENBWAJFUPE-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.21
Rot. Bonds3

About 2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine

2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine (PubChem CID 145332594) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine.

Molecular Properties

Compound Name2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine
PubChem CID145332594
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine
SMILESO=[N+]([O-])c1ccc(Oc2cccc3c2C2(CC2)CO3)cn1
InChIInChI=1S/C15H12N2O4/c18-17(19)13-5-4-10(8-16-13)21-12-3-1-2-11-14(12)15(6-7-15)9-20-11/h1-5,8H,6-7,9H2
InChIKeyVLKCENBWAJFUPE-UHFFFAOYSA-N
XLogP3.21
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine?
The IUPAC name of 2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine (CID 145332594) is 2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine.
What is the SMILES notation for 2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine?
The canonical SMILES for 2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine is O=[N+]([O-])c1ccc(Oc2cccc3c2C2(CC2)CO3)cn1.
What is the InChIKey of 2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine?
The InChIKey is VLKCENBWAJFUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-17(19)13-5-4-10(8-16-13)21-12-3-1-2-11-14(12)15(6-7-15)9-20-11/h1-5,8H,6-7,9H2.
What are the key properties of 2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine?
2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine has a molecular weight of 284.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine is sourced from PubChem (CID 145332594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).