3,4,6-trimethyl-2-nitrophenol

C9H11NO3 — CID 12732183

IUPAC3,4,6-trimethyl-2-nitrophenol
SMILESCc1cc(C)c(O)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H11NO3/c1-5-4-6(2)9(11)8(7(5)3)10(12)13/h4,11H,1-3H3
InChIKeyFQEHPGANWFDOIN-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.23
Rot. Bonds1

About 3,4,6-trimethyl-2-nitrophenol

3,4,6-trimethyl-2-nitrophenol (PubChem CID 12732183) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3,4,6-trimethyl-2-nitrophenol.

Molecular Properties

Compound Name3,4,6-trimethyl-2-nitrophenol
PubChem CID12732183
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3,4,6-trimethyl-2-nitrophenol
SMILESCc1cc(C)c(O)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H11NO3/c1-5-4-6(2)9(11)8(7(5)3)10(12)13/h4,11H,1-3H3
InChIKeyFQEHPGANWFDOIN-UHFFFAOYSA-N
XLogP2.23
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.23
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 3,4,6-trimethyl-2-nitrophenol?
The IUPAC name of 3,4,6-trimethyl-2-nitrophenol (CID 12732183) is 3,4,6-trimethyl-2-nitrophenol.
What is the SMILES notation for 3,4,6-trimethyl-2-nitrophenol?
The canonical SMILES for 3,4,6-trimethyl-2-nitrophenol is Cc1cc(C)c(O)c([N+](=O)[O-])c1C.
What is the InChIKey of 3,4,6-trimethyl-2-nitrophenol?
The InChIKey is FQEHPGANWFDOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5-4-6(2)9(11)8(7(5)3)10(12)13/h4,11H,1-3H3.
What are the key properties of 3,4,6-trimethyl-2-nitrophenol?
3,4,6-trimethyl-2-nitrophenol has a molecular weight of 181.19 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethyl-2-nitrophenol is sourced from PubChem (CID 12732183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).