1-nitro-3,5-bis(trichloromethyl)benzene

C8H3Cl6NO2 — CID 629531

IUPAC1-nitro-3,5-bis(trichloromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(Cl)(Cl)Cl)cc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H3Cl6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H
InChIKeyHLKVXLAXMFMARO-UHFFFAOYSA-N
MW357.84 g/mol
LogP5.25
Rot. Bonds1

About 1-nitro-3,5-bis(trichloromethyl)benzene

1-nitro-3,5-bis(trichloromethyl)benzene (PubChem CID 629531) has the molecular formula C8H3Cl6NO2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 1-nitro-3,5-bis(trichloromethyl)benzene.

Molecular Properties

Compound Name1-nitro-3,5-bis(trichloromethyl)benzene
PubChem CID629531
Molecular FormulaC8H3Cl6NO2
Molecular Weight357.84 g/mol
Exact Mass354.83
IUPAC Name1-nitro-3,5-bis(trichloromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(Cl)(Cl)Cl)cc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H3Cl6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H
InChIKeyHLKVXLAXMFMARO-UHFFFAOYSA-N
XLogP5.25
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.84
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-nitro-3-(trichloromethyl)benzene
CID 2777269
1-(4-nitrophenoxy)-3-(trichloromethyl)benzene
CID 12765872
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
(3-tert-butyl-5-nitrophenyl)boronic acid
CID 140762267
2-chloro-5-nitro-3-(trichloromethyl)pyridine
CID 135050314
3-(2-aminopropan-2-yl)-5-nitrophenol
CID 159389626
1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134630365
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3,5-bis(trichloromethyl)benzene?
The IUPAC name of 1-nitro-3,5-bis(trichloromethyl)benzene (CID 629531) is 1-nitro-3,5-bis(trichloromethyl)benzene.
What is the SMILES notation for 1-nitro-3,5-bis(trichloromethyl)benzene?
The canonical SMILES for 1-nitro-3,5-bis(trichloromethyl)benzene is O=[N+]([O-])c1cc(C(Cl)(Cl)Cl)cc(C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1-nitro-3,5-bis(trichloromethyl)benzene?
The InChIKey is HLKVXLAXMFMARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H.
What are the key properties of 1-nitro-3,5-bis(trichloromethyl)benzene?
1-nitro-3,5-bis(trichloromethyl)benzene has a molecular weight of 357.84 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3,5-bis(trichloromethyl)benzene is sourced from PubChem (CID 629531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).