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

C10H14ClN7O5 — CID 169452312

IUPAC2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine
SMILESCOc1nc(N2CCN(C)CC2)nc(C(Cl)([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C10H14ClN7O5/c1-15-3-5-16(6-4-15)8-12-7(13-9(14-8)23-2)10(11,17(19)20)18(21)22/h3-6H2,1-2H3
InChIKeyDCWFGQDUHPPMKW-UHFFFAOYSA-N
MW347.72 g/mol
LogP-0.47
Rot. Bonds5

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

2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine (PubChem CID 169452312) has the molecular formula C10H14ClN7O5 and a molecular weight of 347.72 g/mol. Its IUPAC name is 2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine
PubChem CID169452312
Molecular FormulaC10H14ClN7O5
Molecular Weight347.72 g/mol
Exact Mass347.07
IUPAC Name2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine
SMILESCOc1nc(N2CCN(C)CC2)nc(C(Cl)([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C10H14ClN7O5/c1-15-3-5-16(6-4-15)8-12-7(13-9(14-8)23-2)10(11,17(19)20)18(21)22/h3-6H2,1-2H3
InChIKeyDCWFGQDUHPPMKW-UHFFFAOYSA-N
XLogP-0.47
TPSA140.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-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-Dimethylamino(morpholino)-4-methoxy-1,3,5-triazin-6-ylnitroformaldoxime
CID 129792964
2-Diethylamino-6-methoxy-4-trinitromethyl-1,3,5-triazine
CID 129799601
4-[4-Methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine
CID 135078512
(NZ)-N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine
CID 137300558
(NZ)-N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine
CID 137300559
2-[Chloro(dinitro)methyl]-4-methoxy-6-(piperidin-1-yl)-1,3,5-triazine
CID 12991385
4-[4,6-Bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine
CID 17065397

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine?
The IUPAC name of 2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine (CID 169452312) is 2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine is COc1nc(N2CCN(C)CC2)nc(C(Cl)([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of 2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine?
The InChIKey is DCWFGQDUHPPMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN7O5/c1-15-3-5-16(6-4-15)8-12-7(13-9(14-8)23-2)10(11,17(19)20)18(21)22/h3-6H2,1-2H3.
What are the key properties of 2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine?
2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine has a molecular weight of 347.72 g/mol, XLogP of -0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(dinitro)methyl]-4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazine is sourced from PubChem (CID 169452312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).