2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid

C7H6FNO4 — CID 148998414

IUPAC2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1CC=C([N+](=O)[O-])C=C1F
InChIInChI=1S/C7H6FNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1,3,5H,2H2,(H,10,11)
InChIKeyPZDRCUZKPKBXKN-UHFFFAOYSA-N
MW187.13 g/mol
LogP1.10
Rot. Bonds2

About 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid

2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 148998414) has the molecular formula C7H6FNO4 and a molecular weight of 187.13 g/mol. Its IUPAC name is 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID148998414
Molecular FormulaC7H6FNO4
Molecular Weight187.13 g/mol
Exact Mass187.03
IUPAC Name2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1CC=C([N+](=O)[O-])C=C1F
InChIInChI=1S/C7H6FNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1,3,5H,2H2,(H,10,11)
InChIKeyPZDRCUZKPKBXKN-UHFFFAOYSA-N
XLogP1.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.13
LogP ≤ 51.10
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'}

Analyze 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid (CID 148998414) is 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1CC=C([N+](=O)[O-])C=C1F.
What is the InChIKey of 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PZDRCUZKPKBXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1,3,5H,2H2,(H,10,11).
What are the key properties of 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 187.13 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 148998414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).