(1,2,2-tribromo-2-nitroethyl)benzene

C8H6Br3NO2 — CID 15311500

IUPAC(1,2,2-tribromo-2-nitroethyl)benzene
SMILESO=[N+]([O-])C(Br)(Br)C(Br)c1ccccc1
InChIInChI=1S/C8H6Br3NO2/c9-7(8(10,11)12(13)14)6-4-2-1-3-5-6/h1-5,7H
InChIKeyORGSIDHAGUFLIJ-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.84
Rot. Bonds3

About (1,2,2-tribromo-2-nitroethyl)benzene

(1,2,2-tribromo-2-nitroethyl)benzene (PubChem CID 15311500) has the molecular formula C8H6Br3NO2 and a molecular weight of 387.85 g/mol. Its IUPAC name is (1,2,2-tribromo-2-nitroethyl)benzene.

Molecular Properties

Compound Name(1,2,2-tribromo-2-nitroethyl)benzene
PubChem CID15311500
Molecular FormulaC8H6Br3NO2
Molecular Weight387.85 g/mol
Exact Mass384.79
IUPAC Name(1,2,2-tribromo-2-nitroethyl)benzene
SMILESO=[N+]([O-])C(Br)(Br)C(Br)c1ccccc1
InChIInChI=1S/C8H6Br3NO2/c9-7(8(10,11)12(13)14)6-4-2-1-3-5-6/h1-5,7H
InChIKeyORGSIDHAGUFLIJ-UHFFFAOYSA-N
XLogP3.84
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-bromo-2,2,2-triphenylethyl)benzene
CID 141334125
2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial
CID 71345208
ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate
CID 56651777
nitro(phenyl)methanamine
CID 174706034
benzene;nitro(phenyl)methanol
CID 174698323
(2-nitro-1-phenylethyl)benzene
CID 11521460
(1-nitro-2,2,2-triphenylethyl)benzene
CID 134984287
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
2-nitro-2,3,3-triphenylpropanenitrile
CID 134985139
O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857

Frequently Asked Questions

What is the IUPAC name of (1,2,2-tribromo-2-nitroethyl)benzene?
The IUPAC name of (1,2,2-tribromo-2-nitroethyl)benzene (CID 15311500) is (1,2,2-tribromo-2-nitroethyl)benzene.
What is the SMILES notation for (1,2,2-tribromo-2-nitroethyl)benzene?
The canonical SMILES for (1,2,2-tribromo-2-nitroethyl)benzene is O=[N+]([O-])C(Br)(Br)C(Br)c1ccccc1.
What is the InChIKey of (1,2,2-tribromo-2-nitroethyl)benzene?
The InChIKey is ORGSIDHAGUFLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br3NO2/c9-7(8(10,11)12(13)14)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of (1,2,2-tribromo-2-nitroethyl)benzene?
(1,2,2-tribromo-2-nitroethyl)benzene has a molecular weight of 387.85 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2-tribromo-2-nitroethyl)benzene is sourced from PubChem (CID 15311500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).