3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane

C14H19N3O4 — CID 133339999

IUPAC3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1cc(N2CCC3(CC2)OCC(C)O3)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-10-7-13(15-8-12(10)17(18)19)16-5-3-14(4-6-16)20-9-11(2)21-14/h7-8,11H,3-6,9H2,1-2H3
InChIKeyCQJFUYBVBJBSMX-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.03
Rot. Bonds2

About 3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane

3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 133339999) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID133339999
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1cc(N2CCC3(CC2)OCC(C)O3)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-10-7-13(15-8-12(10)17(18)19)16-5-3-14(4-6-16)20-9-11(2)21-14/h7-8,11H,3-6,9H2,1-2H3
InChIKeyCQJFUYBVBJBSMX-UHFFFAOYSA-N
XLogP2.03
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.03
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

1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133339662
1-(4-methyl-5-nitro-2-pyridinyl)-4-[(3R)-oxolan-3-yl]piperazine
CID 97004799
2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine
CID 133339436
9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479080
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 59316236
5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one
CID 165100894
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 79176830
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-chlorophenyl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133339156
1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79173009
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate
CID 155355830

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 133339999) is 3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane is Cc1cc(N2CCC3(CC2)OCC(C)O3)ncc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is CQJFUYBVBJBSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-7-13(15-8-12(10)17(18)19)16-5-3-14(4-6-16)20-9-11(2)21-14/h7-8,11H,3-6,9H2,1-2H3.
What are the key properties of 3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 293.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 133339999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).