2,6-dimethyl-4-nitrophenolate

C8H8NO3- — CID 6993803

IUPAC2,6-dimethyl-4-nitrophenolate
SMILESCc1cc([N+](=O)[O-])cc(C)c1[O-]
InChIInChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3/p-1
InChIKeyFNORUNUDZNWQFF-UHFFFAOYSA-M
MW166.16 g/mol
LogP1.29
Rot. Bonds1

About 2,6-dimethyl-4-nitrophenolate

2,6-dimethyl-4-nitrophenolate (PubChem CID 6993803) has the molecular formula C8H8NO3- and a molecular weight of 166.16 g/mol. Its IUPAC name is 2,6-dimethyl-4-nitrophenolate.

Molecular Properties

Compound Name2,6-dimethyl-4-nitrophenolate
PubChem CID6993803
Molecular FormulaC8H8NO3-
Molecular Weight166.16 g/mol
Exact Mass166.05
IUPAC Name2,6-dimethyl-4-nitrophenolate
SMILESCc1cc([N+](=O)[O-])cc(C)c1[O-]
InChIInChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3/p-1
InChIKeyFNORUNUDZNWQFF-UHFFFAOYSA-M
XLogP1.29
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 51.29
H-Bond Donors ≤ 50
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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Related Compounds

1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
ethane-1,2-diol;2-methyl-4,6-dinitrophenol
CID 87637947
1-chloro-2-fluoro-3-methyl-5-nitrobenzene
CID 86042359
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
2-fluoro-3-methyl-5-nitrobenzenethiol
CID 130926055
2-chloro-3-methyl-5-nitrophenol
CID 119016327

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-nitrophenolate?
The IUPAC name of 2,6-dimethyl-4-nitrophenolate (CID 6993803) is 2,6-dimethyl-4-nitrophenolate.
What is the SMILES notation for 2,6-dimethyl-4-nitrophenolate?
The canonical SMILES for 2,6-dimethyl-4-nitrophenolate is Cc1cc([N+](=O)[O-])cc(C)c1[O-].
What is the InChIKey of 2,6-dimethyl-4-nitrophenolate?
The InChIKey is FNORUNUDZNWQFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3/p-1.
What are the key properties of 2,6-dimethyl-4-nitrophenolate?
2,6-dimethyl-4-nitrophenolate has a molecular weight of 166.16 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-nitrophenolate is sourced from PubChem (CID 6993803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).