2-methyl-3,4-dinitrophenol

C7H6N2O5 — CID 3032394

IUPAC2-methyl-3,4-dinitrophenol
SMILESCc1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O5/c1-4-6(10)3-2-5(8(11)12)7(4)9(13)14/h2-3,10H,1H3
InChIKeyIUOFDOCUNLJHFO-UHFFFAOYSA-N
MW198.13 g/mol
LogP1.52
Rot. Bonds2

About 2-methyl-3,4-dinitrophenol

2-methyl-3,4-dinitrophenol (PubChem CID 3032394) has the molecular formula C7H6N2O5 and a molecular weight of 198.13 g/mol. Its IUPAC name is 2-methyl-3,4-dinitrophenol.

Molecular Properties

Compound Name2-methyl-3,4-dinitrophenol
PubChem CID3032394
Molecular FormulaC7H6N2O5
Molecular Weight198.13 g/mol
Exact Mass198.03
IUPAC Name2-methyl-3,4-dinitrophenol
SMILESCc1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O5/c1-4-6(10)3-2-5(8(11)12)7(4)9(13)14/h2-3,10H,1H3
InChIKeyIUOFDOCUNLJHFO-UHFFFAOYSA-N
XLogP1.52
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 51.52
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 2-methyl-3,4-dinitrophenol?
The IUPAC name of 2-methyl-3,4-dinitrophenol (CID 3032394) is 2-methyl-3,4-dinitrophenol.
What is the SMILES notation for 2-methyl-3,4-dinitrophenol?
The canonical SMILES for 2-methyl-3,4-dinitrophenol is Cc1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3,4-dinitrophenol?
The InChIKey is IUOFDOCUNLJHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5/c1-4-6(10)3-2-5(8(11)12)7(4)9(13)14/h2-3,10H,1H3.
What are the key properties of 2-methyl-3,4-dinitrophenol?
2-methyl-3,4-dinitrophenol has a molecular weight of 198.13 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dinitrophenol is sourced from PubChem (CID 3032394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).