8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane

C15H22N3O2+ — CID 142602354

IUPAC8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane
SMILESCc1cc(N2CC[N+]3(CCCC3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N3O2/c1-13-10-14(12-15(11-13)17(19)20)16-4-8-18(9-5-16)6-2-3-7-18/h10-12H,2-9H2,1H3/q+1
InChIKeyXQXFLWLIBCPLQI-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.33
Rot. Bonds2

About 8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane

8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane (PubChem CID 142602354) has the molecular formula C15H22N3O2+ and a molecular weight of 276.36 g/mol. Its IUPAC name is 8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane
PubChem CID142602354
Molecular FormulaC15H22N3O2+
Molecular Weight276.36 g/mol
Exact Mass276.17
IUPAC Name8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane
SMILESCc1cc(N2CC[N+]3(CCCC3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N3O2/c1-13-10-14(12-15(11-13)17(19)20)16-4-8-18(9-5-16)6-2-3-7-18/h10-12H,2-9H2,1H3/q+1
InChIKeyXQXFLWLIBCPLQI-UHFFFAOYSA-N
XLogP2.33
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
1-(3-methyl-5-nitrophenyl)piperidin-3-ol
CID 112649599
1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine
CID 115981532
8-(4-methylphenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 152824720
3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol
CID 112649631
2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
CID 112649510
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 112649676
6-(3-methyl-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683398
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 115981062
2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524398
ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
CID 115981674

Frequently Asked Questions

What is the IUPAC name of 8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane?
The IUPAC name of 8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane (CID 142602354) is 8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane.
What is the SMILES notation for 8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane?
The canonical SMILES for 8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane is Cc1cc(N2CC[N+]3(CCCC3)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane?
The InChIKey is XQXFLWLIBCPLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N3O2/c1-13-10-14(12-15(11-13)17(19)20)16-4-8-18(9-5-16)6-2-3-7-18/h10-12H,2-9H2,1H3/q+1.
What are the key properties of 8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane?
8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane has a molecular weight of 276.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane is sourced from PubChem (CID 142602354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).