3-nitrophenol

C6H5NO3 — CID 11137

IUPAC3-nitrophenol
SMILESO=[N+]([O-])c1cccc(O)c1
InChIInChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
InChIKeyRTZZCYNQPHTPPL-UHFFFAOYSA-N
MW139.11 g/mol
LogP1.30
Rot. Bonds1

About 3-nitrophenol

3-nitrophenol (PubChem CID 11137) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is 3-nitrophenol.

Molecular Properties

Compound Name3-nitrophenol
PubChem CID11137
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name3-nitrophenol
SMILESO=[N+]([O-])c1cccc(O)c1
InChIInChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
InChIKeyRTZZCYNQPHTPPL-UHFFFAOYSA-N
XLogP1.30
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 51.30
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 3-nitrophenol?
The IUPAC name of 3-nitrophenol (CID 11137) is 3-nitrophenol.
What is the SMILES notation for 3-nitrophenol?
The canonical SMILES for 3-nitrophenol is O=[N+]([O-])c1cccc(O)c1.
What is the InChIKey of 3-nitrophenol?
The InChIKey is RTZZCYNQPHTPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H.
What are the key properties of 3-nitrophenol?
3-nitrophenol has a molecular weight of 139.11 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrophenol is sourced from PubChem (CID 11137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).