1-nitro-3-(trichloromethyl)benzene

C7H4Cl3NO2 — CID 2777269

IUPAC1-nitro-3-(trichloromethyl)benzene
SMILESO=[N+]([O-])c1cccc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C7H4Cl3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
InChIKeyUGOQNHNJYMIBTI-UHFFFAOYSA-N
MW240.47 g/mol
LogP3.42
Rot. Bonds1

About 1-nitro-3-(trichloromethyl)benzene

1-nitro-3-(trichloromethyl)benzene (PubChem CID 2777269) has the molecular formula C7H4Cl3NO2 and a molecular weight of 240.47 g/mol. Its IUPAC name is 1-nitro-3-(trichloromethyl)benzene.

Molecular Properties

Compound Name1-nitro-3-(trichloromethyl)benzene
PubChem CID2777269
Molecular FormulaC7H4Cl3NO2
Molecular Weight240.47 g/mol
Exact Mass238.93
IUPAC Name1-nitro-3-(trichloromethyl)benzene
SMILESO=[N+]([O-])c1cccc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C7H4Cl3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
InChIKeyUGOQNHNJYMIBTI-UHFFFAOYSA-N
XLogP3.42
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.47
LogP ≤ 53.42
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-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
1-nitro-3,5-bis(trichloromethyl)benzene
CID 629531
1-(4-nitrophenoxy)-3-(trichloromethyl)benzene
CID 12765872
(3-nitrophenyl)-diphenylmethanol
CID 2936242
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
(3-nitrophenyl)phosphane
CID 101369545
2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
CID 67256733
1,1-bis(3-nitrophenyl)butane-1,4-diol
CID 87319607
(2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine
CID 71582264
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(trichloromethyl)benzene?
The IUPAC name of 1-nitro-3-(trichloromethyl)benzene (CID 2777269) is 1-nitro-3-(trichloromethyl)benzene.
What is the SMILES notation for 1-nitro-3-(trichloromethyl)benzene?
The canonical SMILES for 1-nitro-3-(trichloromethyl)benzene is O=[N+]([O-])c1cccc(C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1-nitro-3-(trichloromethyl)benzene?
The InChIKey is UGOQNHNJYMIBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H.
What are the key properties of 1-nitro-3-(trichloromethyl)benzene?
1-nitro-3-(trichloromethyl)benzene has a molecular weight of 240.47 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(trichloromethyl)benzene is sourced from PubChem (CID 2777269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).