3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole

C18H17F6N8O6+ — CID 159620012

IUPAC3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole
SMILESC.Cc1cc([N+](=O)[O-])c2c(c1)n(OC(F)(F)F)n[n+]2C.Cc1cc([N+](=O)[O-])c2nnn(OC(F)(F)F)c2c1
InChIInChI=1S/C9H8F3N4O3.C8H5F3N4O3.CH4/c1-5-3-6-8(7(4-5)16(17)18)14(2)13-15(6)19-9(10,11)12;1-4-2-5-7(6(3-4)15(16)17)12-13-14(5)18-8(9,10)11;/h3-4H,1-2H3;2-3H,1H3;1H4/q+1;;
InChIKeyMNTWSWBKWAAHFG-UHFFFAOYSA-N
MW555.37 g/mol
LogP3.26
Rot. Bonds4

About 3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole

3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole (PubChem CID 159620012) has the molecular formula C18H17F6N8O6+ and a molecular weight of 555.37 g/mol. Its IUPAC name is 3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole.

Molecular Properties

Compound Name3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole
PubChem CID159620012
Molecular FormulaC18H17F6N8O6+
Molecular Weight555.37 g/mol
Exact Mass555.12
IUPAC Name3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole
SMILESC.Cc1cc([N+](=O)[O-])c2c(c1)n(OC(F)(F)F)n[n+]2C.Cc1cc([N+](=O)[O-])c2nnn(OC(F)(F)F)c2c1
InChIInChI=1S/C9H8F3N4O3.C8H5F3N4O3.CH4/c1-5-3-6-8(7(4-5)16(17)18)14(2)13-15(6)19-9(10,11)12;1-4-2-5-7(6(3-4)15(16)17)12-13-14(5)18-8(9,10)11;/h3-4H,1-2H3;2-3H,1H3;1H4/q+1;;
InChIKeyMNTWSWBKWAAHFG-UHFFFAOYSA-N
XLogP3.26
TPSA157.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole?
The IUPAC name of 3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole (CID 159620012) is 3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole.
What is the SMILES notation for 3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole?
The canonical SMILES for 3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole is C.Cc1cc([N+](=O)[O-])c2c(c1)n(OC(F)(F)F)n[n+]2C.Cc1cc([N+](=O)[O-])c2nnn(OC(F)(F)F)c2c1.
What is the InChIKey of 3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole?
The InChIKey is MNTWSWBKWAAHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N4O3.C8H5F3N4O3.CH4/c1-5-3-6-8(7(4-5)16(17)18)14(2)13-15(6)19-9(10,11)12;1-4-2-5-7(6(3-4)15(16)17)12-13-14(5)18-8(9,10)11;/h3-4H,1-2H3;2-3H,1H3;1H4/q+1;;.
What are the key properties of 3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole?
3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole has a molecular weight of 555.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole is sourced from PubChem (CID 159620012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).