6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid

C8H8N2O6 — CID 88810085

IUPAC6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C([N+](=O)[O-])=CC=CC1(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H8N2O6/c1-5-6(9(13)14)3-2-4-8(5,7(11)12)10(15)16/h2-5H,1H3,(H,11,12)
InChIKeyXANUOCMFWFSFQO-UHFFFAOYSA-N
MW228.16 g/mol
LogP0.45
Rot. Bonds3

About 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid

6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 88810085) has the molecular formula C8H8N2O6 and a molecular weight of 228.16 g/mol. Its IUPAC name is 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID88810085
Molecular FormulaC8H8N2O6
Molecular Weight228.16 g/mol
Exact Mass228.04
IUPAC Name6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C([N+](=O)[O-])=CC=CC1(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H8N2O6/c1-5-6(9(13)14)3-2-4-8(5,7(11)12)10(15)16/h2-5H,1H3,(H,11,12)
InChIKeyXANUOCMFWFSFQO-UHFFFAOYSA-N
XLogP0.45
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 50.45
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'}

Analyze 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid (CID 88810085) is 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid is CC1C([N+](=O)[O-])=CC=CC1(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XANUOCMFWFSFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O6/c1-5-6(9(13)14)3-2-4-8(5,7(11)12)10(15)16/h2-5H,1H3,(H,11,12).
What are the key properties of 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 228.16 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 88810085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).