1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid

C7H5F2NO4 — CID 67159634

IUPAC1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(F)C=C(F)C([N+](=O)[O-])=CC1
InChIInChI=1S/C7H5F2NO4/c8-4-3-7(9,6(11)12)2-1-5(4)10(13)14/h1,3H,2H2,(H,11,12)
InChIKeyYBQOOTGUDTZITA-UHFFFAOYSA-N
MW205.12 g/mol
LogP1.20
Rot. Bonds2

About 1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid

1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67159634) has the molecular formula C7H5F2NO4 and a molecular weight of 205.12 g/mol. Its IUPAC name is 1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67159634
Molecular FormulaC7H5F2NO4
Molecular Weight205.12 g/mol
Exact Mass205.02
IUPAC Name1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(F)C=C(F)C([N+](=O)[O-])=CC1
InChIInChI=1S/C7H5F2NO4/c8-4-3-7(9,6(11)12)2-1-5(4)10(13)14/h1,3H,2H2,(H,11,12)
InChIKeyYBQOOTGUDTZITA-UHFFFAOYSA-N
XLogP1.20
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.12
LogP ≤ 51.20
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 1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid (CID 67159634) is 1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(F)C=C(F)C([N+](=O)[O-])=CC1.
What is the InChIKey of 1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YBQOOTGUDTZITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO4/c8-4-3-7(9,6(11)12)2-1-5(4)10(13)14/h1,3H,2H2,(H,11,12).
What are the key properties of 1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 205.12 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67159634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).