2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid

C7H4F3NO4 — CID 142695988

IUPAC2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=C(F)C(F)C(F)([N+](=O)[O-])C=C1
InChIInChI=1S/C7H4F3NO4/c8-4-3(6(12)13)1-2-7(10,5(4)9)11(14)15/h1-2,5H,(H,12,13)
InChIKeyXZWKECTXQLDNOA-UHFFFAOYSA-N
MW223.11 g/mol
LogP1.14
Rot. Bonds2

About 2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid

2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 142695988) has the molecular formula C7H4F3NO4 and a molecular weight of 223.11 g/mol. Its IUPAC name is 2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID142695988
Molecular FormulaC7H4F3NO4
Molecular Weight223.11 g/mol
Exact Mass223.01
IUPAC Name2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=C(F)C(F)C(F)([N+](=O)[O-])C=C1
InChIInChI=1S/C7H4F3NO4/c8-4-3(6(12)13)1-2-7(10,5(4)9)11(14)15/h1-2,5H,(H,12,13)
InChIKeyXZWKECTXQLDNOA-UHFFFAOYSA-N
XLogP1.14
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

4,4-Difluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 67487443
4-Fluoro-3-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 68345461
4-Fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 68511790
4-Nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
CID 69441139
2-Chloro-4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 70389435
6-Fluoro-2-methyl-3-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 70923601
5-Fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 149317413
2,3,4,5-Tetrafluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 156633769
6-Fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 156795480
5-Fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 163641552
4-Nitrobenzene-5-ide-1-carboxylic acid;yttrium
CID 58742749
3-Nitrobenzene-4-ide-1-carboxylic acid;yttrium
CID 58742982

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid (CID 142695988) is 2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=C(F)C(F)C(F)([N+](=O)[O-])C=C1.
What is the InChIKey of 2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is XZWKECTXQLDNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO4/c8-4-3(6(12)13)1-2-7(10,5(4)9)11(14)15/h1-2,5H,(H,12,13).
What are the key properties of 2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 223.11 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 142695988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).