2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine

C10H13ClN6O5 — CID 12991385

IUPAC2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine
SMILESCOc1nc(N2CCCCC2)nc(C(Cl)([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C10H13ClN6O5/c1-22-9-13-7(10(11,16(18)19)17(20)21)12-8(14-9)15-5-3-2-4-6-15/h2-6H2,1H3
InChIKeyZKUACIFXDIQTPJ-UHFFFAOYSA-N
MW332.70 g/mol
LogP0.77
Rot. Bonds5

About 2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine

2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine (PubChem CID 12991385) has the molecular formula C10H13ClN6O5 and a molecular weight of 332.70 g/mol. Its IUPAC name is 2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine
PubChem CID12991385
Molecular FormulaC10H13ClN6O5
Molecular Weight332.70 g/mol
Exact Mass332.06
IUPAC Name2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine
SMILESCOc1nc(N2CCCCC2)nc(C(Cl)([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C10H13ClN6O5/c1-22-9-13-7(10(11,16(18)19)17(20)21)12-8(14-9)15-5-3-2-4-6-15/h2-6H2,1H3
InChIKeyZKUACIFXDIQTPJ-UHFFFAOYSA-N
XLogP0.77
TPSA137.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

2-Piperidinyl-4-methoxy-6-dinitromethyl-1,3,5-triazine
CID 125485716
2-Methoxy-4-(4'-methyl-piperazino)-6-dinitromethyl-1,3,5-triazine
CID 129761946
(NZ)-N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine
CID 137300558
2-(Chlorodinitromethyl)-4-methoxy-6-(4-methylpiperazine-1-yl)-1,3,5-triazine
CID 169452312
N-hydroxy[4-methoxy-6-piperidino-1,3,5-triazin-2-yl]nitromethanimine
CID 137176092

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine (CID 12991385) is 2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine is COc1nc(N2CCCCC2)nc(C(Cl)([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of 2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine?
The InChIKey is ZKUACIFXDIQTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6O5/c1-22-9-13-7(10(11,16(18)19)17(20)21)12-8(14-9)15-5-3-2-4-6-15/h2-6H2,1H3.
What are the key properties of 2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine?
2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine has a molecular weight of 332.70 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(dinitro)methyl]-4-methoxy-6-piperidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 12991385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).