5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol

C12H19NO5 — CID 559734

IUPAC5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol
SMILESO=[N+]([O-])C1CCC2(OCCO2)C2CCCCC12O
InChIInChI=1S/C12H19NO5/c14-11-5-2-1-3-9(11)12(17-7-8-18-12)6-4-10(11)13(15)16/h9-10,14H,1-8H2
InChIKeyDSCQCPSTIQKGCE-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.09
Rot. Bonds1

About 5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol

5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol (PubChem CID 559734) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol.

Molecular Properties

Compound Name5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol
PubChem CID559734
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol
SMILESO=[N+]([O-])C1CCC2(OCCO2)C2CCCCC12O
InChIInChI=1S/C12H19NO5/c14-11-5-2-1-3-9(11)12(17-7-8-18-12)6-4-10(11)13(15)16/h9-10,14H,1-8H2
InChIKeyDSCQCPSTIQKGCE-UHFFFAOYSA-N
XLogP1.09
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
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 5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol?
The IUPAC name of 5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol (CID 559734) is 5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol.
What is the SMILES notation for 5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol?
The canonical SMILES for 5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol is O=[N+]([O-])C1CCC2(OCCO2)C2CCCCC12O.
What is the InChIKey of 5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol?
The InChIKey is DSCQCPSTIQKGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c14-11-5-2-1-3-9(11)12(17-7-8-18-12)6-4-10(11)13(15)16/h9-10,14H,1-8H2.
What are the key properties of 5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol?
5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol has a molecular weight of 257.29 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol is sourced from PubChem (CID 559734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).