2-nitrophenol

C6H5NO3 — CID 6947

IUPAC2-nitrophenol
SMILESO=[N+]([O-])c1ccccc1O
InChIInChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H
InChIKeyIQUPABOKLQSFBK-UHFFFAOYSA-N
MW139.11 g/mol
LogP1.30
Rot. Bonds1

About 2-nitrophenol

2-nitrophenol (PubChem CID 6947) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is 2-nitrophenol.

Molecular Properties

Compound Name2-nitrophenol
PubChem CID6947
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name2-nitrophenol
SMILESO=[N+]([O-])c1ccccc1O
InChIInChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H
InChIKeyIQUPABOKLQSFBK-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'}

Analyze 2-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitrophenol?
The IUPAC name of 2-nitrophenol (CID 6947) is 2-nitrophenol.
What is the SMILES notation for 2-nitrophenol?
The canonical SMILES for 2-nitrophenol is O=[N+]([O-])c1ccccc1O.
What is the InChIKey of 2-nitrophenol?
The InChIKey is IQUPABOKLQSFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H.
What are the key properties of 2-nitrophenol?
2-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 2-nitrophenol is sourced from PubChem (CID 6947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).