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

C15H20IN3O2 — CID 102850703

IUPAC2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cc(I)ccc1N1CCCC2(CCCNC2)C1
InChIInChI=1S/C15H20IN3O2/c16-12-3-4-13(14(9-12)19(20)21)18-8-2-6-15(11-18)5-1-7-17-10-15/h3-4,9,17H,1-2,5-8,10-11H2
InChIKeyVCPQDGZBBDONDN-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.17
Rot. Bonds2

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

2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane (PubChem CID 102850703) has the molecular formula C15H20IN3O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is 2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane
PubChem CID102850703
Molecular FormulaC15H20IN3O2
Molecular Weight401.25 g/mol
Exact Mass401.06
IUPAC Name2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cc(I)ccc1N1CCCC2(CCCNC2)C1
InChIInChI=1S/C15H20IN3O2/c16-12-3-4-13(14(9-12)19(20)21)18-8-2-6-15(11-18)5-1-7-17-10-15/h3-4,9,17H,1-2,5-8,10-11H2
InChIKeyVCPQDGZBBDONDN-UHFFFAOYSA-N
XLogP3.17
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane
CID 66082499
2-(4-methyl-3-nitro-2-pyridinyl)-2,8-diazaspiro[5.5]undecane
CID 102850615
5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212613
4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
CID 133481095
3,3-difluoro-1-(4-fluoro-2-nitrophenyl)piperidine
CID 86810649
3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol
CID 66080541
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849321
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
2-pyrimidin-4-yl-2,8-diazaspiro[5.5]undecane
CID 102850610
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
CID 133274314
4-(2,8-diazaspiro[5.5]undecan-2-yl)-5-iodo-1H-pyrimidin-6-one
CID 136742765

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane?
The IUPAC name of 2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane (CID 102850703) is 2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane?
The canonical SMILES for 2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane is O=[N+]([O-])c1cc(I)ccc1N1CCCC2(CCCNC2)C1.
What is the InChIKey of 2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane?
The InChIKey is VCPQDGZBBDONDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN3O2/c16-12-3-4-13(14(9-12)19(20)21)18-8-2-6-15(11-18)5-1-7-17-10-15/h3-4,9,17H,1-2,5-8,10-11H2.
What are the key properties of 2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane?
2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane has a molecular weight of 401.25 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 102850703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).