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

C10H10F3NO4 — CID 174734605

IUPAC1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=C(C(F)(F)F)C=C([N+](=O)[O-])C1(C)C(=O)O
InChIInChI=1S/C10H10F3NO4/c1-5-3-6(10(11,12)13)4-7(14(17)18)9(5,2)8(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyVRWYXAKRROPMLY-UHFFFAOYSA-N
MW265.19 g/mol
LogP2.38
Rot. Bonds2

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

1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174734605) has the molecular formula C10H10F3NO4 and a molecular weight of 265.19 g/mol. Its IUPAC name is 1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174734605
Molecular FormulaC10H10F3NO4
Molecular Weight265.19 g/mol
Exact Mass265.06
IUPAC Name1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=C(C(F)(F)F)C=C([N+](=O)[O-])C1(C)C(=O)O
InChIInChI=1S/C10H10F3NO4/c1-5-3-6(10(11,12)13)4-7(14(17)18)9(5,2)8(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyVRWYXAKRROPMLY-UHFFFAOYSA-N
XLogP2.38
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 52.38
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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Related Compounds

nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene
CID 163941629
3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
CID 175785889
1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 1368244
2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxylic acid
CID 174772523
N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 107413783
(4-nitrophenyl)azanium;trifluoromethanesulfonate
CID 15820537
2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 150924054
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513
4-nitrobenzoic acid;trimethylsilane
CID 175438853
ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate
CID 11059081
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 174734605) is 1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is CC1C=C(C(F)(F)F)C=C([N+](=O)[O-])C1(C)C(=O)O.
What is the InChIKey of 1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VRWYXAKRROPMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4/c1-5-3-6(10(11,12)13)4-7(14(17)18)9(5,2)8(15)16/h3-5H,1-2H3,(H,15,16).
What are the key properties of 1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 265.19 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174734605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).