1-methyl-4-nitrobenzene tritetrafluoroborate

C7H7B3F12NO2-3 — CID 175186870

IUPAC1-methyl-4-nitrobenzene tritetrafluoroborate
SMILESCc1ccc([N+](=O)[O-])cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C7H7NO2.3BF4/c1-6-2-4-7(5-3-6)8(9)10;3*2-1(3,4)5/h2-5H,1H3;;;/q;3*-1
InChIKeyPNEWULXUHCUEGK-UHFFFAOYSA-N
MW397.55 g/mol
LogP5.80
Rot. Bonds1

About 1-methyl-4-nitrobenzene tritetrafluoroborate

1-methyl-4-nitrobenzene tritetrafluoroborate (PubChem CID 175186870) has the molecular formula C7H7B3F12NO2-3 and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-methyl-4-nitrobenzene tritetrafluoroborate.

Molecular Properties

Compound Name1-methyl-4-nitrobenzene tritetrafluoroborate
PubChem CID175186870
Molecular FormulaC7H7B3F12NO2-3
Molecular Weight397.55 g/mol
Exact Mass398.06
IUPAC Name1-methyl-4-nitrobenzene tritetrafluoroborate
SMILESCc1ccc([N+](=O)[O-])cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C7H7NO2.3BF4/c1-6-2-4-7(5-3-6)8(9)10;3*2-1(3,4)5/h2-5H,1H3;;;/q;3*-1
InChIKeyPNEWULXUHCUEGK-UHFFFAOYSA-N
XLogP5.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
4-methylphenol;4-nitrophenol
CID 68529378
ethanol;1-methyl-4-nitrobenzene
CID 91088173
4-methyl-1-nitro-2-tritiobenzene
CID 173416943
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 14528183
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
CID 175970464
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitrobenzene tritetrafluoroborate?
The IUPAC name of 1-methyl-4-nitrobenzene tritetrafluoroborate (CID 175186870) is 1-methyl-4-nitrobenzene tritetrafluoroborate.
What is the SMILES notation for 1-methyl-4-nitrobenzene tritetrafluoroborate?
The canonical SMILES for 1-methyl-4-nitrobenzene tritetrafluoroborate is Cc1ccc([N+](=O)[O-])cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1-methyl-4-nitrobenzene tritetrafluoroborate?
The InChIKey is PNEWULXUHCUEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.3BF4/c1-6-2-4-7(5-3-6)8(9)10;3*2-1(3,4)5/h2-5H,1H3;;;/q;3*-1.
What are the key properties of 1-methyl-4-nitrobenzene tritetrafluoroborate?
1-methyl-4-nitrobenzene tritetrafluoroborate has a molecular weight of 397.55 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitrobenzene tritetrafluoroborate is sourced from PubChem (CID 175186870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).