2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine

C13H19N3O2 — CID 133339436

IUPAC2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine
SMILESCc1cc(N2CCCC(C)(C)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-10-7-12(14-8-11(10)16(17)18)15-6-4-5-13(2,3)9-15/h7-8H,4-6,9H2,1-3H3
InChIKeyJCRFFDOXBOHDHV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.92
Rot. Bonds2

About 2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine

2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine (PubChem CID 133339436) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine.

Molecular Properties

Compound Name2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine
PubChem CID133339436
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine
SMILESCc1cc(N2CCCC(C)(C)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-10-7-12(14-8-11(10)16(17)18)15-6-4-5-13(2,3)9-15/h7-8H,4-6,9H2,1-3H3
InChIKeyJCRFFDOXBOHDHV-UHFFFAOYSA-N
XLogP2.92
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479080
2-methyl-4-(4-methyl-5-nitro-2-pyridinyl)-2-phenylmorpholine
CID 133379685
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79173009
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 59316236
[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
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 103989953
3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 133339999
4-methoxy-5-nitro-2-pyrrolidin-1-ylpyridine
CID 57431518
1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine
CID 133329738

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine?
The IUPAC name of 2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine (CID 133339436) is 2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine.
What is the SMILES notation for 2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine?
The canonical SMILES for 2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine is Cc1cc(N2CCCC(C)(C)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine?
The InChIKey is JCRFFDOXBOHDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-7-12(14-8-11(10)16(17)18)15-6-4-5-13(2,3)9-15/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine?
2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine has a molecular weight of 249.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine is sourced from PubChem (CID 133339436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).