4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid

C9H9NO6 — CID 86610496

IUPAC4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C(=O)O)=CC1[N+](=O)[O-]
InChIInChI=1S/C9H9NO6/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10(15)16/h2-4,6H,1H3,(H,11,12)(H,13,14)
InChIKeyXYIPSNDOMJXBBC-UHFFFAOYSA-N
MW227.17 g/mol
LogP0.30
Rot. Bonds3

About 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid

4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 86610496) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID86610496
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C(=O)O)=CC1[N+](=O)[O-]
InChIInChI=1S/C9H9NO6/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10(15)16/h2-4,6H,1H3,(H,11,12)(H,13,14)
InChIKeyXYIPSNDOMJXBBC-UHFFFAOYSA-N
XLogP0.30
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-Methyl-6-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 140099817
3-Amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 53411746
6-Nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 57223480
4-Methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 66671666
2-Methyl-2-(4-nitrocyclohexa-1,5-dien-1-yl)propanoic acid
CID 68374973
4-Methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylate
CID 86610495
3-Methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 88025389
4,5-Dimethyl-7-nitrocyclohepta-1,3,5-triene-1-carboxylic acid
CID 143658764
6-Methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 145476503
3-Hydroxy-1-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 152367465
4-Nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 152904251
3-Methyl-3-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 153949697

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 86610496) is 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid is CC1(C(=O)O)C=CC(C(=O)O)=CC1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is XYIPSNDOMJXBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10(15)16/h2-4,6H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid?
4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 227.17 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 86610496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).