3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid

C10H11NO6 — CID 21114930

IUPAC3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C(=O)O)C=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C10H11NO6/c1-5-7(9(14)15)6(8(12)13)3-4-10(5,2)11(16)17/h3-4,6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyPUQRYLMZJZGFKZ-UHFFFAOYSA-N
MW241.20 g/mol
LogP0.69
Rot. Bonds3

About 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid

3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid (PubChem CID 21114930) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid
PubChem CID21114930
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C(=O)O)C=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C10H11NO6/c1-5-7(9(14)15)6(8(12)13)3-4-10(5,2)11(16)17/h3-4,6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyPUQRYLMZJZGFKZ-UHFFFAOYSA-N
XLogP0.69
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic 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 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid (CID 21114930) is 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid is CC1=C(C(=O)O)C(C(=O)O)C=CC1(C)[N+](=O)[O-].
What is the InChIKey of 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid?
The InChIKey is PUQRYLMZJZGFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c1-5-7(9(14)15)6(8(12)13)3-4-10(5,2)11(16)17/h3-4,6H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid?
3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid has a molecular weight of 241.20 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 21114930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).