4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid

C8H9NO4 — CID 66671666

IUPAC4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1([N+](=O)[O-])C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H9NO4/c1-8(9(12)13)4-2-6(3-5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyCSNBJPYDBWCGIX-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.99
Rot. Bonds2

About 4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid

4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 66671666) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID66671666
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1([N+](=O)[O-])C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H9NO4/c1-8(9(12)13)4-2-6(3-5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyCSNBJPYDBWCGIX-UHFFFAOYSA-N
XLogP0.99
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid (CID 66671666) is 4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid is CC1([N+](=O)[O-])C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is CSNBJPYDBWCGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-8(9(12)13)4-2-6(3-5-8)7(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-nitrocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 66671666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).