9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane

C13H17N3O4 — CID 133479080

IUPAC9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCc1cc(N2CCOC3(CCOC3)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-10-6-12(14-7-11(10)16(17)18)15-3-5-20-13(8-15)2-4-19-9-13/h6-7H,2-5,8-9H2,1H3
InChIKeyKBQSFBAQKQQZIR-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.29
Rot. Bonds2

About 9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane

9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane (PubChem CID 133479080) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane
PubChem CID133479080
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCc1cc(N2CCOC3(CCOC3)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-10-6-12(14-7-11(10)16(17)18)15-3-5-20-13(8-15)2-4-19-9-13/h6-7H,2-5,8-9H2,1H3
InChIKeyKBQSFBAQKQQZIR-UHFFFAOYSA-N
XLogP1.29
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-methyl-4-(4-methyl-5-nitro-2-pyridinyl)-2-phenylmorpholine
CID 133379685
2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine
CID 133339436
1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone
CID 133479228
3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 133339999
1-(4-methyl-5-nitro-2-pyridinyl)-4-[(3R)-oxolan-3-yl]piperazine
CID 97004799
9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479098
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 59316236
4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 133421191
9-pyridin-2-yl-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479328
1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133343061
[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanamine
CID 79177007
4,5-dimethyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-1,3-thiazole
CID 75432040

Frequently Asked Questions

What is the IUPAC name of 9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane (CID 133479080) is 9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane is Cc1cc(N2CCOC3(CCOC3)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane?
The InChIKey is KBQSFBAQKQQZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-10-6-12(14-7-11(10)16(17)18)15-3-5-20-13(8-15)2-4-19-9-13/h6-7H,2-5,8-9H2,1H3.
What are the key properties of 9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane?
9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane has a molecular weight of 279.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 133479080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).