1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane

C15H20IN3O2 — CID 66082499

IUPAC1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cc(I)ccc1N1CCNCC12CCCCC2
InChIInChI=1S/C15H20IN3O2/c16-12-4-5-13(14(10-12)19(20)21)18-9-8-17-11-15(18)6-2-1-3-7-15/h4-5,10,17H,1-3,6-9,11H2
InChIKeyICSIULAEQOKMNB-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.31
Rot. Bonds2

About 1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane

1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane (PubChem CID 66082499) has the molecular formula C15H20IN3O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is 1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane
PubChem CID66082499
Molecular FormulaC15H20IN3O2
Molecular Weight401.25 g/mol
Exact Mass401.06
IUPAC Name1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cc(I)ccc1N1CCNCC12CCCCC2
InChIInChI=1S/C15H20IN3O2/c16-12-4-5-13(14(10-12)19(20)21)18-9-8-17-11-15(18)6-2-1-3-7-15/h4-5,10,17H,1-3,6-9,11H2
InChIKeyICSIULAEQOKMNB-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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

2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane
CID 102850703
1-(6-methyl-3-nitro-2-pyridinyl)-1,4-diazaspiro[5.5]undecane
CID 81139672
1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine
CID 65460801
2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 65462205
5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212613
1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine
CID 66101263
ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate
CID 66082699
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933342
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
1-[1-(4-iodo-2-nitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 66080118

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane (CID 66082499) is 1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane is O=[N+]([O-])c1cc(I)ccc1N1CCNCC12CCCCC2.
What is the InChIKey of 1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane?
The InChIKey is ICSIULAEQOKMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN3O2/c16-12-4-5-13(14(10-12)19(20)21)18-9-8-17-11-15(18)6-2-1-3-7-15/h4-5,10,17H,1-3,6-9,11H2.
What are the key properties of 1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane?
1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane has a molecular weight of 401.25 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2-nitrophenyl)-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 66082499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).