3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine

C16H14N2O4S — CID 10782638

IUPAC3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine
SMILESO=[N+]([O-])c1cc2c(cc1Sc1cccnc1)C1(CC2)OCCO1
InChIInChI=1S/C16H14N2O4S/c19-18(20)14-8-11-3-4-16(21-6-7-22-16)13(11)9-15(14)23-12-2-1-5-17-10-12/h1-2,5,8-10H,3-4,6-7H2
InChIKeyBVYSTLILMZOMBF-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.29
Rot. Bonds3

About 3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine

3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine (PubChem CID 10782638) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine.

Molecular Properties

Compound Name3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine
PubChem CID10782638
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine
SMILESO=[N+]([O-])c1cc2c(cc1Sc1cccnc1)C1(CC2)OCCO1
InChIInChI=1S/C16H14N2O4S/c19-18(20)14-8-11-3-4-16(21-6-7-22-16)13(11)9-15(14)23-12-2-1-5-17-10-12/h1-2,5,8-10H,3-4,6-7H2
InChIKeyBVYSTLILMZOMBF-UHFFFAOYSA-N
XLogP3.29
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine?
The IUPAC name of 3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine (CID 10782638) is 3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine.
What is the SMILES notation for 3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine?
The canonical SMILES for 3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine is O=[N+]([O-])c1cc2c(cc1Sc1cccnc1)C1(CC2)OCCO1.
What is the InChIKey of 3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine?
The InChIKey is BVYSTLILMZOMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c19-18(20)14-8-11-3-4-16(21-6-7-22-16)13(11)9-15(14)23-12-2-1-5-17-10-12/h1-2,5,8-10H,3-4,6-7H2.
What are the key properties of 3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine?
3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine has a molecular weight of 330.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitrospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-yl)sulfanylpyridine is sourced from PubChem (CID 10782638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).