2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol

C14H11Br2NO3 — CID 45258444

IUPAC2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol
SMILESO=[N+]([O-])c1ccccc1CCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H11Br2NO3/c15-11-7-9(8-12(16)14(11)18)5-6-10-3-1-2-4-13(10)17(19)20/h1-4,7-8,18H,5-6H2
InChIKeyXQDILRCJAGHPOL-UHFFFAOYSA-N
MW401.05 g/mol
LogP4.61
Rot. Bonds4

About 2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol

2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol (PubChem CID 45258444) has the molecular formula C14H11Br2NO3 and a molecular weight of 401.05 g/mol. Its IUPAC name is 2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol
PubChem CID45258444
Molecular FormulaC14H11Br2NO3
Molecular Weight401.05 g/mol
Exact Mass398.91
IUPAC Name2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol
SMILESO=[N+]([O-])c1ccccc1CCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H11Br2NO3/c15-11-7-9(8-12(16)14(11)18)5-6-10-3-1-2-4-13(10)17(19)20/h1-4,7-8,18H,5-6H2
InChIKeyXQDILRCJAGHPOL-UHFFFAOYSA-N
XLogP4.61
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.05
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol?
The IUPAC name of 2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol (CID 45258444) is 2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol is O=[N+]([O-])c1ccccc1CCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol?
The InChIKey is XQDILRCJAGHPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3/c15-11-7-9(8-12(16)14(11)18)5-6-10-3-1-2-4-13(10)17(19)20/h1-4,7-8,18H,5-6H2.
What are the key properties of 2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol?
2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol has a molecular weight of 401.05 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[2-(2-nitrophenyl)ethyl]phenol is sourced from PubChem (CID 45258444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).