1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol

C6H6FNO3 — CID 69175671

IUPAC1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1=CCC(O)(F)C=C1
InChIInChI=1S/C6H6FNO3/c7-6(9)3-1-5(2-4-6)8(10)11/h1-3,9H,4H2
InChIKeyGSVOOUWALPXGGT-UHFFFAOYSA-N
MW159.12 g/mol
LogP0.76
Rot. Bonds1

About 1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol

1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 69175671) has the molecular formula C6H6FNO3 and a molecular weight of 159.12 g/mol. Its IUPAC name is 1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol
PubChem CID69175671
Molecular FormulaC6H6FNO3
Molecular Weight159.12 g/mol
Exact Mass159.03
IUPAC Name1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1=CCC(O)(F)C=C1
InChIInChI=1S/C6H6FNO3/c7-6(9)3-1-5(2-4-6)8(10)11/h1-3,9H,4H2
InChIKeyGSVOOUWALPXGGT-UHFFFAOYSA-N
XLogP0.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 50.76
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-fluoro-4-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol (CID 69175671) is 1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol is O=[N+]([O-])C1=CCC(O)(F)C=C1.
What is the InChIKey of 1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is GSVOOUWALPXGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO3/c7-6(9)3-1-5(2-4-6)8(10)11/h1-3,9H,4H2.
What are the key properties of 1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol?
1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 159.12 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 69175671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).