1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene

C15H12F3IN2O6S — CID 161045341

IUPAC1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene
SMILESCOc1cc([N+](=O)[O-])ccc1I.COc1cc([N+](=O)[O-])ccc1SC(F)(F)F
InChIInChI=1S/C8H6F3NO3S.C7H6INO3/c1-15-6-4-5(12(13)14)2-3-7(6)16-8(9,10)11;1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3;2-4H,1H3
InChIKeyUBKVLZPLSYPKIJ-UHFFFAOYSA-N
MW532.23 g/mol
LogP5.42
Rot. Bonds5

About 1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene

1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene (PubChem CID 161045341) has the molecular formula C15H12F3IN2O6S and a molecular weight of 532.23 g/mol. Its IUPAC name is 1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene
PubChem CID161045341
Molecular FormulaC15H12F3IN2O6S
Molecular Weight532.23 g/mol
Exact Mass531.94
IUPAC Name1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene
SMILESCOc1cc([N+](=O)[O-])ccc1I.COc1cc([N+](=O)[O-])ccc1SC(F)(F)F
InChIInChI=1S/C8H6F3NO3S.C7H6INO3/c1-15-6-4-5(12(13)14)2-3-7(6)16-8(9,10)11;1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3;2-4H,1H3
InChIKeyUBKVLZPLSYPKIJ-UHFFFAOYSA-N
XLogP5.42
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
[5-nitro-2-(trifluoromethylsulfanyl)phenyl]hydrazine
CID 118807774
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
(2-iodo-5-nitrophenyl) acetate
CID 11347338
1-iodo-4,5-dimethoxy-2-(trifluoromethylsulfanyl)benzene
CID 118852910
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619048
1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
CID 156566136
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene (CID 161045341) is 1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene is COc1cc([N+](=O)[O-])ccc1I.COc1cc([N+](=O)[O-])ccc1SC(F)(F)F.
What is the InChIKey of 1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene?
The InChIKey is UBKVLZPLSYPKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3S.C7H6INO3/c1-15-6-4-5(12(13)14)2-3-7(6)16-8(9,10)11;1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3;2-4H,1H3.
What are the key properties of 1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene?
1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene has a molecular weight of 532.23 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 161045341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).