2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane

C16H23N3O2 — CID 102849321

IUPAC2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane
SMILESO=[N+]([O-])c1ccc(CN2CCCC3(CCCNC3)C2)cc1
InChIInChI=1S/C16H23N3O2/c20-19(21)15-5-3-14(4-6-15)11-18-10-2-8-16(13-18)7-1-9-17-12-16/h3-6,17H,1-2,7-13H2
InChIKeyJUYRBGXORVAELT-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.56
Rot. Bonds3

About 2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane

2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane (PubChem CID 102849321) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane
PubChem CID102849321
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane
SMILESO=[N+]([O-])c1ccc(CN2CCCC3(CCCNC3)C2)cc1
InChIInChI=1S/C16H23N3O2/c20-19(21)15-5-3-14(4-6-15)11-18-10-2-8-16(13-18)7-1-9-17-12-16/h3-6,17H,1-2,7-13H2
InChIKeyJUYRBGXORVAELT-UHFFFAOYSA-N
XLogP2.56
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane (CID 102849321) is 2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane is O=[N+]([O-])c1ccc(CN2CCCC3(CCCNC3)C2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane?
The InChIKey is JUYRBGXORVAELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-19(21)15-5-3-14(4-6-15)11-18-10-2-8-16(13-18)7-1-9-17-12-16/h3-6,17H,1-2,7-13H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane?
2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane has a molecular weight of 289.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 102849321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).