1-nitro-2-(2,2,2-tribromoethyl)benzene

C8H6Br3NO2 — CID 142647889

IUPAC1-nitro-2-(2,2,2-tribromoethyl)benzene
SMILESO=[N+]([O-])c1ccccc1CC(Br)(Br)Br
InChIInChI=1S/C8H6Br3NO2/c9-8(10,11)5-6-3-1-2-4-7(6)12(13)14/h1-4H,5H2
InChIKeyKXWGMQOODWWDBW-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.98
Rot. Bonds2

About 1-nitro-2-(2,2,2-tribromoethyl)benzene

1-nitro-2-(2,2,2-tribromoethyl)benzene (PubChem CID 142647889) has the molecular formula C8H6Br3NO2 and a molecular weight of 387.85 g/mol. Its IUPAC name is 1-nitro-2-(2,2,2-tribromoethyl)benzene.

Molecular Properties

Compound Name1-nitro-2-(2,2,2-tribromoethyl)benzene
PubChem CID142647889
Molecular FormulaC8H6Br3NO2
Molecular Weight387.85 g/mol
Exact Mass384.79
IUPAC Name1-nitro-2-(2,2,2-tribromoethyl)benzene
SMILESO=[N+]([O-])c1ccccc1CC(Br)(Br)Br
InChIInChI=1S/C8H6Br3NO2/c9-8(10,11)5-6-3-1-2-4-7(6)12(13)14/h1-4H,5H2
InChIKeyKXWGMQOODWWDBW-UHFFFAOYSA-N
XLogP3.98
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.98
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

(2-nitrophenyl)methanol
CID 11923
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
3-(2-nitrophenyl)propan-1-amine
CID 15715793
2-methyl-1-(2-nitrophenyl)pentan-2-amine
CID 65020088
methanol;(2-nitrophenyl)methanol
CID 70046885
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
CID 20532734
2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
CID 70088085
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(2,2,2-tribromoethyl)benzene?
The IUPAC name of 1-nitro-2-(2,2,2-tribromoethyl)benzene (CID 142647889) is 1-nitro-2-(2,2,2-tribromoethyl)benzene.
What is the SMILES notation for 1-nitro-2-(2,2,2-tribromoethyl)benzene?
The canonical SMILES for 1-nitro-2-(2,2,2-tribromoethyl)benzene is O=[N+]([O-])c1ccccc1CC(Br)(Br)Br.
What is the InChIKey of 1-nitro-2-(2,2,2-tribromoethyl)benzene?
The InChIKey is KXWGMQOODWWDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br3NO2/c9-8(10,11)5-6-3-1-2-4-7(6)12(13)14/h1-4H,5H2.
What are the key properties of 1-nitro-2-(2,2,2-tribromoethyl)benzene?
1-nitro-2-(2,2,2-tribromoethyl)benzene has a molecular weight of 387.85 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(2,2,2-tribromoethyl)benzene is sourced from PubChem (CID 142647889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).