2,3,5-trimethyl-6-nitrobenzene-1,4-diol

C9H11NO4 — CID 19788202

IUPAC2,3,5-trimethyl-6-nitrobenzene-1,4-diol
SMILESCc1c(C)c(O)c([N+](=O)[O-])c(C)c1O
InChIInChI=1S/C9H11NO4/c1-4-5(2)9(12)7(10(13)14)6(3)8(4)11/h11-12H,1-3H3
InChIKeyAKCJAAXWUNLZHC-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.93
Rot. Bonds1

About 2,3,5-trimethyl-6-nitrobenzene-1,4-diol

2,3,5-trimethyl-6-nitrobenzene-1,4-diol (PubChem CID 19788202) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-nitrobenzene-1,4-diol.

Molecular Properties

Compound Name2,3,5-trimethyl-6-nitrobenzene-1,4-diol
PubChem CID19788202
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2,3,5-trimethyl-6-nitrobenzene-1,4-diol
SMILESCc1c(C)c(O)c([N+](=O)[O-])c(C)c1O
InChIInChI=1S/C9H11NO4/c1-4-5(2)9(12)7(10(13)14)6(3)8(4)11/h11-12H,1-3H3
InChIKeyAKCJAAXWUNLZHC-UHFFFAOYSA-N
XLogP1.93
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,7,8-Tetramethyl-5-nitrochroman-6-ol
CID 642454
2-Nitro-3,5,6-trimethylphenol
CID 13331244
6-Hydroxy-7-nitro-2,2,5,8-tetramethylchroman
CID 17753356
5-Nitro-gamma-tocopherol
CID 71669238
4,6-Ditert-butyl-3-methyl-2-nitrophenol
CID 303467
5-Tert-butyl-3-nitro-2-pentadecylbenzene-1,4-diol
CID 102468331
2,2,5,7-Tetramethyl-8-nitro-3,4-dihydrochromen-6-ol
CID 11622954
2,3,4,5-Tetramethyl-6-nitrophenol
CID 12346657
2,3,5-Trimethyl-6-nitrosophenol
CID 12447641
3,4,6-Trimethyl-2-nitrophenol
CID 12732183
3,4,5-Triheptyl-6-nitrobenzene-1,2-diol
CID 17968893
3,4,5-Trimethyl-6-nitrobenzene-1,2-diol
CID 17969386

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-nitrobenzene-1,4-diol?
The IUPAC name of 2,3,5-trimethyl-6-nitrobenzene-1,4-diol (CID 19788202) is 2,3,5-trimethyl-6-nitrobenzene-1,4-diol.
What is the SMILES notation for 2,3,5-trimethyl-6-nitrobenzene-1,4-diol?
The canonical SMILES for 2,3,5-trimethyl-6-nitrobenzene-1,4-diol is Cc1c(C)c(O)c([N+](=O)[O-])c(C)c1O.
What is the InChIKey of 2,3,5-trimethyl-6-nitrobenzene-1,4-diol?
The InChIKey is AKCJAAXWUNLZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-5(2)9(12)7(10(13)14)6(3)8(4)11/h11-12H,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-nitrobenzene-1,4-diol?
2,3,5-trimethyl-6-nitrobenzene-1,4-diol has a molecular weight of 197.19 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-nitrobenzene-1,4-diol is sourced from PubChem (CID 19788202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).