4-bromo-3-nitrophenol

C6H4BrNO3 — CID 15817867

IUPAC4-bromo-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1Br
InChIInChI=1S/C6H4BrNO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H
InChIKeyMTNZLOXGKDQNKA-UHFFFAOYSA-N
MW218.01 g/mol
LogP2.06
Rot. Bonds1

About 4-bromo-3-nitrophenol

4-bromo-3-nitrophenol (PubChem CID 15817867) has the molecular formula C6H4BrNO3 and a molecular weight of 218.01 g/mol. Its IUPAC name is 4-bromo-3-nitrophenol.

Molecular Properties

Compound Name4-bromo-3-nitrophenol
PubChem CID15817867
Molecular FormulaC6H4BrNO3
Molecular Weight218.01 g/mol
Exact Mass216.94
IUPAC Name4-bromo-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1Br
InChIInChI=1S/C6H4BrNO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H
InChIKeyMTNZLOXGKDQNKA-UHFFFAOYSA-N
XLogP2.06
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.01
LogP ≤ 52.06
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 4-bromo-3-nitrophenol?
The IUPAC name of 4-bromo-3-nitrophenol (CID 15817867) is 4-bromo-3-nitrophenol.
What is the SMILES notation for 4-bromo-3-nitrophenol?
The canonical SMILES for 4-bromo-3-nitrophenol is O=[N+]([O-])c1cc(O)ccc1Br.
What is the InChIKey of 4-bromo-3-nitrophenol?
The InChIKey is MTNZLOXGKDQNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H.
What are the key properties of 4-bromo-3-nitrophenol?
4-bromo-3-nitrophenol has a molecular weight of 218.01 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitrophenol is sourced from PubChem (CID 15817867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).