trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane

C10H11N9O12 — CID 131742679

IUPACtrinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane
SMILESO=[N+]([O-])C(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChIInChI=1S/C7H5N3O6.C3H6N6O6/c11-8(12)7(9(13)14,10(15)16)6-4-2-1-3-5-6;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-5H;1-3H2
InChIKeyJNKMWCSDALEPKZ-UHFFFAOYSA-N
MW449.25 g/mol
LogP-1.02
Rot. Bonds7

About trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane

trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane (PubChem CID 131742679) has the molecular formula C10H11N9O12 and a molecular weight of 449.25 g/mol. Its IUPAC name is trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane.

Molecular Properties

Compound Nametrinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane
PubChem CID131742679
Molecular FormulaC10H11N9O12
Molecular Weight449.25 g/mol
Exact Mass449.05
IUPAC Nametrinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane
SMILESO=[N+]([O-])C(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChIInChI=1S/C7H5N3O6.C3H6N6O6/c11-8(12)7(9(13)14,10(15)16)6-4-2-1-3-5-6;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-5H;1-3H2
InChIKeyJNKMWCSDALEPKZ-UHFFFAOYSA-N
XLogP-1.02
TPSA268.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.25
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,2-trinitroethylbenzene
CID 18981522
silver 2,2-dinitro-2-phenylacetate
CID 87172221
(2-aminophenyl)-nitro-phenylmethanol
CID 163711864
(2,2-dinitro-2-phenylethyl) formate
CID 56982409
dinitro(phenyl)methanesulfonic acid;hydrochloride
CID 172718924
sodium;benzoic acid;nitrate
CID 157126281
(1,1-dimethoxy-2-nitroethyl)benzene
CID 822390
1-[dinitro(phenyl)methyl]-2-nitrobenzene
CID 88645893
2-amino-2-nitro-1,2-diphenylethanone
CID 174848999
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
hydrazine;nitric acid;trifluoromethylbenzene
CID 174887362
cyclohexane;ethene;nitrobenzene
CID 174971101

Frequently Asked Questions

What is the IUPAC name of trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane?
The IUPAC name of trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane (CID 131742679) is trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane.
What is the SMILES notation for trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane?
The canonical SMILES for trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane is O=[N+]([O-])C(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1.
What is the InChIKey of trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane?
The InChIKey is JNKMWCSDALEPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O6.C3H6N6O6/c11-8(12)7(9(13)14,10(15)16)6-4-2-1-3-5-6;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-5H;1-3H2.
What are the key properties of trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane?
trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane has a molecular weight of 449.25 g/mol, XLogP of -1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trinitromethylbenzene;1,3,5-trinitro-1,3,5-triazinane is sourced from PubChem (CID 131742679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).