2,3-dimethyl-4-nitrophenol

C8H9NO3 — CID 13331245

IUPAC2,3-dimethyl-4-nitrophenol
SMILESCc1c(O)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C8H9NO3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4,10H,1-2H3
InChIKeyDAEZHJNJHQAEPE-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.92
Rot. Bonds1

About 2,3-dimethyl-4-nitrophenol

2,3-dimethyl-4-nitrophenol (PubChem CID 13331245) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2,3-dimethyl-4-nitrophenol.

Molecular Properties

Compound Name2,3-dimethyl-4-nitrophenol
PubChem CID13331245
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2,3-dimethyl-4-nitrophenol
SMILESCc1c(O)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C8H9NO3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4,10H,1-2H3
InChIKeyDAEZHJNJHQAEPE-UHFFFAOYSA-N
XLogP1.92
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.92
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 2,3-dimethyl-4-nitrophenol?
The IUPAC name of 2,3-dimethyl-4-nitrophenol (CID 13331245) is 2,3-dimethyl-4-nitrophenol.
What is the SMILES notation for 2,3-dimethyl-4-nitrophenol?
The canonical SMILES for 2,3-dimethyl-4-nitrophenol is Cc1c(O)ccc([N+](=O)[O-])c1C.
What is the InChIKey of 2,3-dimethyl-4-nitrophenol?
The InChIKey is DAEZHJNJHQAEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4,10H,1-2H3.
What are the key properties of 2,3-dimethyl-4-nitrophenol?
2,3-dimethyl-4-nitrophenol has a molecular weight of 167.16 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-nitrophenol is sourced from PubChem (CID 13331245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).