3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol

C8H6BrNO4 — CID 54776266

IUPAC3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol
SMILESO=[N+]([O-])/C=C/c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C8H6BrNO4/c9-6-3-5(1-2-10(13)14)4-7(11)8(6)12/h1-4,11-12H/b2-1+
InChIKeyZYIKTQFOWJDJST-OWOJBTEDSA-N
MW260.04 g/mol
LogP2.11
Rot. Bonds2

About 3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol

3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol (PubChem CID 54776266) has the molecular formula C8H6BrNO4 and a molecular weight of 260.04 g/mol. Its IUPAC name is 3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol
PubChem CID54776266
Molecular FormulaC8H6BrNO4
Molecular Weight260.04 g/mol
Exact Mass258.95
IUPAC Name3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol
SMILESO=[N+]([O-])/C=C/c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C8H6BrNO4/c9-6-3-5(1-2-10(13)14)4-7(11)8(6)12/h1-4,11-12H/b2-1+
InChIKeyZYIKTQFOWJDJST-OWOJBTEDSA-N
XLogP2.11
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.04
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol?
The IUPAC name of 3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol (CID 54776266) is 3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol.
What is the SMILES notation for 3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol?
The canonical SMILES for 3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol is O=[N+]([O-])/C=C/c1cc(O)c(O)c(Br)c1.
What is the InChIKey of 3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol?
The InChIKey is ZYIKTQFOWJDJST-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H6BrNO4/c9-6-3-5(1-2-10(13)14)4-7(11)8(6)12/h1-4,11-12H/b2-1+.
What are the key properties of 3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol?
3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol has a molecular weight of 260.04 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol is sourced from PubChem (CID 54776266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).