2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium

C12H17N3O3 — CID 3064980

IUPAC2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium
SMILESCc1cc(N2CCCCC2)c([N+](=O)[O-])c(C)[n+]1[O-]
InChIInChI=1S/C12H17N3O3/c1-9-8-11(13-6-4-3-5-7-13)12(15(17)18)10(2)14(9)16/h8H,3-7H2,1-2H3
InChIKeyBRRVYQUPQRZWEW-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.84
Rot. Bonds2

About 2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium

2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium (PubChem CID 3064980) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium.

Molecular Properties

Compound Name2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium
PubChem CID3064980
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium
SMILESCc1cc(N2CCCCC2)c([N+](=O)[O-])c(C)[n+]1[O-]
InChIInChI=1S/C12H17N3O3/c1-9-8-11(13-6-4-3-5-7-13)12(15(17)18)10(2)14(9)16/h8H,3-7H2,1-2H3
InChIKeyBRRVYQUPQRZWEW-UHFFFAOYSA-N
XLogP1.84
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-nitro-1-oxido-6-piperidin-1-ylpyridin-1-ium
CID 12504027
4-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium
CID 56695868
5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride
CID 20569595
(2-nitro-3-piperidin-1-ylphenyl)hydrazine
CID 80913842
1-(2-nitro-3-phenylphenyl)piperidine
CID 139243136
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate
CID 59796771
N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3724954

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium?
The IUPAC name of 2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium (CID 3064980) is 2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium.
What is the SMILES notation for 2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium?
The canonical SMILES for 2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium is Cc1cc(N2CCCCC2)c([N+](=O)[O-])c(C)[n+]1[O-].
What is the InChIKey of 2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium?
The InChIKey is BRRVYQUPQRZWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-8-11(13-6-4-3-5-7-13)12(15(17)18)10(2)14(9)16/h8H,3-7H2,1-2H3.
What are the key properties of 2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium?
2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium has a molecular weight of 251.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium is sourced from PubChem (CID 3064980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).