6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid

C8H9NO4 — CID 145476503

IUPAC6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1([N+](=O)[O-])CC=CC=C1C(=O)O
InChIInChI=1S/C8H9NO4/c1-8(9(12)13)5-3-2-4-6(8)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyBUCYQJJKPQUWLJ-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.99
Rot. Bonds2

About 6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid

6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 145476503) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID145476503
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1([N+](=O)[O-])CC=CC=C1C(=O)O
InChIInChI=1S/C8H9NO4/c1-8(9(12)13)5-3-2-4-6(8)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyBUCYQJJKPQUWLJ-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 6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid (CID 145476503) is 6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid is CC1([N+](=O)[O-])CC=CC=C1C(=O)O.
What is the InChIKey of 6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is BUCYQJJKPQUWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-8(9(12)13)5-3-2-4-6(8)7(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid?
6-methyl-6-nitrocyclohexa-1,3-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 6-methyl-6-nitrocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 145476503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).