2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol

C14H9Br2NO3 — CID 45258037

IUPAC2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol
SMILESO=[N+]([O-])c1cccc(/C=C/c2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C14H9Br2NO3/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(6-9)17(19)20/h1-8,18H/b5-4+
InChIKeyCRXWYKXZLAZAFO-SNAWJCMRSA-N
MW399.04 g/mol
LogP5.00
Rot. Bonds3

About 2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol

2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol (PubChem CID 45258037) has the molecular formula C14H9Br2NO3 and a molecular weight of 399.04 g/mol. Its IUPAC name is 2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol
PubChem CID45258037
Molecular FormulaC14H9Br2NO3
Molecular Weight399.04 g/mol
Exact Mass396.89
IUPAC Name2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol
SMILESO=[N+]([O-])c1cccc(/C=C/c2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C14H9Br2NO3/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(6-9)17(19)20/h1-8,18H/b5-4+
InChIKeyCRXWYKXZLAZAFO-SNAWJCMRSA-N
XLogP5.00
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.04
LogP ≤ 55.00
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol (CID 45258037) is 2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol is O=[N+]([O-])c1cccc(/C=C/c2cc(Br)c(O)c(Br)c2)c1.
What is the InChIKey of 2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol?
The InChIKey is CRXWYKXZLAZAFO-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H9Br2NO3/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(6-9)17(19)20/h1-8,18H/b5-4+.
What are the key properties of 2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol?
2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol has a molecular weight of 399.04 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(E)-2-(3-nitrophenyl)ethenyl]phenol is sourced from PubChem (CID 45258037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).