1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]

C16H20N2O4 — CID 58199306

IUPAC1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]
SMILESO=[N+]([O-])c1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C16H20N2O4/c19-18(20)14-4-5-15-12(10-14)11-21-16(22-15)6-8-17(9-7-16)13-2-1-3-13/h4-5,10,13H,1-3,6-9,11H2
InChIKeyJVZOJJVLPNJIGB-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.85
Rot. Bonds2

About 1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]

1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine] (PubChem CID 58199306) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine].

Molecular Properties

Compound Name1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]
PubChem CID58199306
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]
SMILESO=[N+]([O-])c1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C16H20N2O4/c19-18(20)14-4-5-15-12(10-14)11-21-16(22-15)6-8-17(9-7-16)13-2-1-3-13/h4-5,10,13H,1-3,6-9,11H2
InChIKeyJVZOJJVLPNJIGB-UHFFFAOYSA-N
XLogP2.85
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.85
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 1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The IUPAC name of 1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine] (CID 58199306) is 1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine].
What is the SMILES notation for 1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The canonical SMILES for 1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine] is O=[N+]([O-])c1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2.
What is the InChIKey of 1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The InChIKey is JVZOJJVLPNJIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-18(20)14-4-5-15-12(10-14)11-21-16(22-15)6-8-17(9-7-16)13-2-1-3-13/h4-5,10,13H,1-3,6-9,11H2.
What are the key properties of 1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]?
1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine] has a molecular weight of 304.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine] is sourced from PubChem (CID 58199306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).