1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone

C8H7FN2O — CID 21160383

IUPAC1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1C=CC=C(F)C1=[N+]=[N-]
InChIInChI=1S/C8H7FN2O/c1-5(12)6-3-2-4-7(9)8(6)11-10/h2-4,6H,1H3
InChIKeyDHNNLWPQWMCWNE-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.29
Rot. Bonds1

About 1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone

1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 21160383) has the molecular formula C8H7FN2O and a molecular weight of 166.15 g/mol. Its IUPAC name is 1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone
PubChem CID21160383
Molecular FormulaC8H7FN2O
Molecular Weight166.15 g/mol
Exact Mass166.05
IUPAC Name1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1C=CC=C(F)C1=[N+]=[N-]
InChIInChI=1S/C8H7FN2O/c1-5(12)6-3-2-4-7(9)8(6)11-10/h2-4,6H,1H3
InChIKeyDHNNLWPQWMCWNE-UHFFFAOYSA-N
XLogP1.29
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone (CID 21160383) is 1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone is CC(=O)C1C=CC=C(F)C1=[N+]=[N-].
What is the InChIKey of 1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is DHNNLWPQWMCWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O/c1-5(12)6-3-2-4-7(9)8(6)11-10/h2-4,6H,1H3.
What are the key properties of 1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone?
1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 166.15 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6Z)-6-diazo-5-fluorocyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 21160383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).