6-fluoro-6-nitrocyclohexa-2,4-dien-1-one

C6H4FNO3 — CID 45090652

IUPAC6-fluoro-6-nitrocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1(F)[N+](=O)[O-]
InChIInChI=1S/C6H4FNO3/c7-6(8(10)11)4-2-1-3-5(6)9/h1-4H
InChIKeyPZAGWKZWFYRTGD-UHFFFAOYSA-N
MW157.10 g/mol
LogP0.62
Rot. Bonds1

About 6-fluoro-6-nitrocyclohexa-2,4-dien-1-one

6-fluoro-6-nitrocyclohexa-2,4-dien-1-one (PubChem CID 45090652) has the molecular formula C6H4FNO3 and a molecular weight of 157.10 g/mol. Its IUPAC name is 6-fluoro-6-nitrocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-fluoro-6-nitrocyclohexa-2,4-dien-1-one
PubChem CID45090652
Molecular FormulaC6H4FNO3
Molecular Weight157.10 g/mol
Exact Mass157.02
IUPAC Name6-fluoro-6-nitrocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1(F)[N+](=O)[O-]
InChIInChI=1S/C6H4FNO3/c7-6(8(10)11)4-2-1-3-5(6)9/h1-4H
InChIKeyPZAGWKZWFYRTGD-UHFFFAOYSA-N
XLogP0.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.10
LogP ≤ 50.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-nitrocyclohexa-2,4-dien-1-one?
The IUPAC name of 6-fluoro-6-nitrocyclohexa-2,4-dien-1-one (CID 45090652) is 6-fluoro-6-nitrocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-fluoro-6-nitrocyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-fluoro-6-nitrocyclohexa-2,4-dien-1-one is O=C1C=CC=CC1(F)[N+](=O)[O-].
What is the InChIKey of 6-fluoro-6-nitrocyclohexa-2,4-dien-1-one?
The InChIKey is PZAGWKZWFYRTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FNO3/c7-6(8(10)11)4-2-1-3-5(6)9/h1-4H.
What are the key properties of 6-fluoro-6-nitrocyclohexa-2,4-dien-1-one?
6-fluoro-6-nitrocyclohexa-2,4-dien-1-one has a molecular weight of 157.10 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-nitrocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 45090652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).