3-methyl-2,4,6-trinitrophenol

C7H5N3O7 — CID 11772

IUPAC3-methyl-2,4,6-trinitrophenol
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3
InChIKeyYYGJRRYSYLLCQH-UHFFFAOYSA-N
MW243.13 g/mol
LogP1.43
Rot. Bonds3

About 3-methyl-2,4,6-trinitrophenol

3-methyl-2,4,6-trinitrophenol (PubChem CID 11772) has the molecular formula C7H5N3O7 and a molecular weight of 243.13 g/mol. Its IUPAC name is 3-methyl-2,4,6-trinitrophenol.

Molecular Properties

Compound Name3-methyl-2,4,6-trinitrophenol
PubChem CID11772
Molecular FormulaC7H5N3O7
Molecular Weight243.13 g/mol
Exact Mass243.01
IUPAC Name3-methyl-2,4,6-trinitrophenol
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3
InChIKeyYYGJRRYSYLLCQH-UHFFFAOYSA-N
XLogP1.43
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,4-Dinitrophenol
CID 1493
Dinoseb
CID 6950
2-Methyl-4,6-dinitrophenol
CID 10800
Dinoterb
CID 14994
Picric Acid
CID 6954
3-Methyl-4-nitrophenol
CID 17412
Picramic Acid
CID 4921319
2,6-Dinitro-p-cresol
CID 11872
6-Nitro-m-cresol
CID 12788
2,4-Dinitro-1-naphthol
CID 11802
2-Isopropyl-4,6-dinitrophenol
CID 67056
Phenol, 4-(1-methylethyl)-2,6-dinitro-
CID 77730

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4,6-trinitrophenol?
The IUPAC name of 3-methyl-2,4,6-trinitrophenol (CID 11772) is 3-methyl-2,4,6-trinitrophenol.
What is the SMILES notation for 3-methyl-2,4,6-trinitrophenol?
The canonical SMILES for 3-methyl-2,4,6-trinitrophenol is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2,4,6-trinitrophenol?
The InChIKey is YYGJRRYSYLLCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3.
What are the key properties of 3-methyl-2,4,6-trinitrophenol?
3-methyl-2,4,6-trinitrophenol has a molecular weight of 243.13 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4,6-trinitrophenol is sourced from PubChem (CID 11772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).