1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene

C14H19Br2NO2 — CID 134935929

IUPAC1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene
SMILESCC(C)(C)c1cc(Br)c(C(C)(C)C)c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H19Br2NO2/c1-13(2,3)8-7-9(15)10(14(4,5)6)12(11(8)16)17(18)19/h7H,1-6H3
InChIKeyVZIGBQQATUESNR-UHFFFAOYSA-N
MW393.12 g/mol
LogP5.71
Rot. Bonds1

About 1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene

1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene (PubChem CID 134935929) has the molecular formula C14H19Br2NO2 and a molecular weight of 393.12 g/mol. Its IUPAC name is 1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene
PubChem CID134935929
Molecular FormulaC14H19Br2NO2
Molecular Weight393.12 g/mol
Exact Mass390.98
IUPAC Name1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene
SMILESCC(C)(C)c1cc(Br)c(C(C)(C)C)c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H19Br2NO2/c1-13(2,3)8-7-9(15)10(14(4,5)6)12(11(8)16)17(18)19/h7H,1-6H3
InChIKeyVZIGBQQATUESNR-UHFFFAOYSA-N
XLogP5.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.12
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene
CID 168875960
2,6-ditert-butyl-3,4-dinitrophenol
CID 175534282
2,7-ditert-butyl-1,8-dinitropyrene
CID 10363854
3-bromo-5-methyl-2-nitrobenzamide
CID 130924275
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
N-(3,5-ditert-butyl-4-nitrophenyl)acetamide
CID 56696333
1,2,4-tribromo-3-nitrobenzene
CID 118837685
2-bromo-1,3,5-tritert-butyl-4-fluorobenzene
CID 71355768
[2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate
CID 158877567
1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene
CID 20557073
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene?
The IUPAC name of 1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene (CID 134935929) is 1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene.
What is the SMILES notation for 1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene?
The canonical SMILES for 1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene is CC(C)(C)c1cc(Br)c(C(C)(C)C)c([N+](=O)[O-])c1Br.
What is the InChIKey of 1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene?
The InChIKey is VZIGBQQATUESNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO2/c1-13(2,3)8-7-9(15)10(14(4,5)6)12(11(8)16)17(18)19/h7H,1-6H3.
What are the key properties of 1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene?
1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene has a molecular weight of 393.12 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene is sourced from PubChem (CID 134935929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).