6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

C8H6F3NO4 — CID 87652363

IUPAC6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H6F3NO4/c9-8(10,11)7(12(15)16)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14)
InChIKeyWNIURROBQMTOAP-UHFFFAOYSA-N
MW237.13 g/mol
LogP1.39
Rot. Bonds2

About 6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 87652363) has the molecular formula C8H6F3NO4 and a molecular weight of 237.13 g/mol. Its IUPAC name is 6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID87652363
Molecular FormulaC8H6F3NO4
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Name6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H6F3NO4/c9-8(10,11)7(12(15)16)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14)
InChIKeyWNIURROBQMTOAP-UHFFFAOYSA-N
XLogP1.39
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 51.39
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-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 87652363) is 6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1([N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WNIURROBQMTOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4/c9-8(10,11)7(12(15)16)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14).
What are the key properties of 6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 237.13 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 87652363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).