2-(bromomethyl)-4-nitrophenol

C7H6BrNO3 — CID 13044

IUPAC2-(bromomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CBr)c1
InChIInChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
InChIKeyKFDPCYZHENQOBV-UHFFFAOYSA-N
MW232.03 g/mol
LogP2.20
Rot. Bonds2

About 2-(bromomethyl)-4-nitrophenol

2-(bromomethyl)-4-nitrophenol (PubChem CID 13044) has the molecular formula C7H6BrNO3 and a molecular weight of 232.03 g/mol. Its IUPAC name is 2-(bromomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(bromomethyl)-4-nitrophenol
PubChem CID13044
Molecular FormulaC7H6BrNO3
Molecular Weight232.03 g/mol
Exact Mass230.95
IUPAC Name2-(bromomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CBr)c1
InChIInChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
InChIKeyKFDPCYZHENQOBV-UHFFFAOYSA-N
XLogP2.20
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.03
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2-(bromomethyl)-4-nitrophenol?
The IUPAC name of 2-(bromomethyl)-4-nitrophenol (CID 13044) is 2-(bromomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(bromomethyl)-4-nitrophenol?
The canonical SMILES for 2-(bromomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-4-nitrophenol?
The InChIKey is KFDPCYZHENQOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2.
What are the key properties of 2-(bromomethyl)-4-nitrophenol?
2-(bromomethyl)-4-nitrophenol has a molecular weight of 232.03 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-nitrophenol is sourced from PubChem (CID 13044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).