2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine

C10H14N6O5 — CID 125485716

IUPAC2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine
SMILESCOc1nc(C([N+](=O)[O-])[N+](=O)[O-])nc(N2CCCCC2)n1
InChIInChI=1S/C10H14N6O5/c1-21-10-12-7(8(15(17)18)16(19)20)11-9(13-10)14-5-3-2-4-6-14/h8H,2-6H2,1H3
InChIKeyATNKFCVZVXXNAB-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.42
Rot. Bonds5

About 2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine

2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine (PubChem CID 125485716) has the molecular formula C10H14N6O5 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine
PubChem CID125485716
Molecular FormulaC10H14N6O5
Molecular Weight298.26 g/mol
Exact Mass298.10
IUPAC Name2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine
SMILESCOc1nc(C([N+](=O)[O-])[N+](=O)[O-])nc(N2CCCCC2)n1
InChIInChI=1S/C10H14N6O5/c1-21-10-12-7(8(15(17)18)16(19)20)11-9(13-10)14-5-3-2-4-6-14/h8H,2-6H2,1H3
InChIKeyATNKFCVZVXXNAB-UHFFFAOYSA-N
XLogP0.42
TPSA137.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-4-methoxy-6-piperidin-1-yl-1,3,5-triazine-2-carboximidamide
CID 135544634
[4-methoxy-6-(1-piperidinyl)-1H-1,3,5-triazin-2-ylidene]-nitrosomethanamine
CID 3237464
N'-hydroxy-4-methoxy-6-(piperidin-1-yl)-1,3,5-triazine-2-carboximidamide
CID 135517568
2-Dimethylamino-4-methoxy-6-dinitromethyl-1,3,5-triazine
CID 125485936
2-Methoxy-4-(4'-methyl-piperazino)-6-dinitromethyl-1,3,5-triazine
CID 129761946
2-Dimethylamino-4-(4'-methylpiperazino)-6-dinitromethyl-1,3,5-triazine
CID 129762545
2-Methoxy-4-piperazino-6-dinitromethyl-1,3,5-triazine
CID 129762568
2-Methoxy-4-pyrrolidinyl-6-trinitromethyl-1,3,5-triazine
CID 129772274
2-Dimethyl(diethyl)amino-4-methoxy-6-trinitromethyl-1,3,5-triazine
CID 129799339
2-Diethylamino-6-methoxy-4-trinitromethyl-1,3,5-triazine
CID 129799601
(NZ)-N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine
CID 137300558
(NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine
CID 137300560

Frequently Asked Questions

What is the IUPAC name of 2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine (CID 125485716) is 2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine is COc1nc(C([N+](=O)[O-])[N+](=O)[O-])nc(N2CCCCC2)n1.
What is the InChIKey of 2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine?
The InChIKey is ATNKFCVZVXXNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O5/c1-21-10-12-7(8(15(17)18)16(19)20)11-9(13-10)14-5-3-2-4-6-14/h8H,2-6H2,1H3.
What are the key properties of 2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine?
2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine has a molecular weight of 298.26 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dinitromethyl)-4-methoxy-6-piperidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 125485716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).