methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate

C9H6F3N3O6S — CID 91927826

IUPACmethyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate
SMILESCOC(=O)Nc1c([N+](=O)[O-])cc(SC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3N3O6S/c1-21-8(16)13-7-5(14(17)18)2-4(22-9(10,11)12)3-6(7)15(19)20/h2-3H,1H3,(H,13,16)
InChIKeyAZBBWLHGHWYXBO-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.29
Rot. Bonds4

About methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate

methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate (PubChem CID 91927826) has the molecular formula C9H6F3N3O6S and a molecular weight of 341.22 g/mol. Its IUPAC name is methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate
PubChem CID91927826
Molecular FormulaC9H6F3N3O6S
Molecular Weight341.22 g/mol
Exact Mass340.99
IUPAC Namemethyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate
SMILESCOC(=O)Nc1c([N+](=O)[O-])cc(SC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3N3O6S/c1-21-8(16)13-7-5(14(17)18)2-4(22-9(10,11)12)3-6(7)15(19)20/h2-3H,1H3,(H,13,16)
InChIKeyAZBBWLHGHWYXBO-UHFFFAOYSA-N
XLogP3.29
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648265
2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline
CID 54395198
methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648130
N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 167506648
1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641601
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
1-bromo-1-[2-nitro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641594
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide
CID 21312324
methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate
CID 134647688
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate?
The IUPAC name of methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate (CID 91927826) is methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate?
The canonical SMILES for methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate is COC(=O)Nc1c([N+](=O)[O-])cc(SC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate?
The InChIKey is AZBBWLHGHWYXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O6S/c1-21-8(16)13-7-5(14(17)18)2-4(22-9(10,11)12)3-6(7)15(19)20/h2-3H,1H3,(H,13,16).
What are the key properties of methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate?
methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate has a molecular weight of 341.22 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate is sourced from PubChem (CID 91927826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).