3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid

C8H3BrClF3N2O6 — CID 175785889

IUPAC3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(Br)([N+](=O)[O-])C(Cl)(C(F)(F)F)C([N+](=O)[O-])=C1
InChIInChI=1S/C8H3BrClF3N2O6/c9-6(15(20)21)2-3(5(16)17)1-4(14(18)19)7(6,10)8(11,12)13/h1-2H,(H,16,17)
InChIKeyYTKRCVPACHXVSF-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.08
Rot. Bonds3

About 3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid

3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 175785889) has the molecular formula C8H3BrClF3N2O6 and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID175785889
Molecular FormulaC8H3BrClF3N2O6
Molecular Weight395.47 g/mol
Exact Mass393.88
IUPAC Name3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(Br)([N+](=O)[O-])C(Cl)(C(F)(F)F)C([N+](=O)[O-])=C1
InChIInChI=1S/C8H3BrClF3N2O6/c9-6(15(20)21)2-3(5(16)17)1-4(14(18)19)7(6,10)8(11,12)13/h1-2H,(H,16,17)
InChIKeyYTKRCVPACHXVSF-UHFFFAOYSA-N
XLogP2.08
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid
CID 87130256
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
1,6-dimethyl-2-nitro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 174734605
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid
CID 68818212
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
cesium;hydride;4-nitrobenzoic acid
CID 174438488
2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid (CID 175785889) is 3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CC(Br)([N+](=O)[O-])C(Cl)(C(F)(F)F)C([N+](=O)[O-])=C1.
What is the InChIKey of 3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is YTKRCVPACHXVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF3N2O6/c9-6(15(20)21)2-3(5(16)17)1-4(14(18)19)7(6,10)8(11,12)13/h1-2H,(H,16,17).
What are the key properties of 3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 395.47 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-3,5-dinitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 175785889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).