3,4-dinitrophenol

C6H4N2O5 — CID 11348

IUPAC3,4-dinitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H
InChIKeyAKLOLDQYWQAREW-UHFFFAOYSA-N
MW184.11 g/mol
LogP1.21
Rot. Bonds2

About 3,4-dinitrophenol

3,4-dinitrophenol (PubChem CID 11348) has the molecular formula C6H4N2O5 and a molecular weight of 184.11 g/mol. Its IUPAC name is 3,4-dinitrophenol.

Molecular Properties

Compound Name3,4-dinitrophenol
PubChem CID11348
Molecular FormulaC6H4N2O5
Molecular Weight184.11 g/mol
Exact Mass184.01
IUPAC Name3,4-dinitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H
InChIKeyAKLOLDQYWQAREW-UHFFFAOYSA-N
XLogP1.21
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,4-dinitrophenol?
The IUPAC name of 3,4-dinitrophenol (CID 11348) is 3,4-dinitrophenol.
What is the SMILES notation for 3,4-dinitrophenol?
The canonical SMILES for 3,4-dinitrophenol is O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitrophenol?
The InChIKey is AKLOLDQYWQAREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H.
What are the key properties of 3,4-dinitrophenol?
3,4-dinitrophenol has a molecular weight of 184.11 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitrophenol is sourced from PubChem (CID 11348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).