1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride

C7H4FNO — CID 123235140

IUPAC1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride
SMILESO=C(F)C1=NC=C=CC=C1
InChIInChI=1S/C7H4FNO/c8-7(10)6-4-2-1-3-5-9-6/h1-2,4-5H
InChIKeyQAWCNKVTABKLCU-UHFFFAOYSA-N
MW137.11 g/mol
LogP1.16
Rot. Bonds1

About 1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride

1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride (PubChem CID 123235140) has the molecular formula C7H4FNO and a molecular weight of 137.11 g/mol. Its IUPAC name is 1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride.

Molecular Properties

Compound Name1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride
PubChem CID123235140
Molecular FormulaC7H4FNO
Molecular Weight137.11 g/mol
Exact Mass137.03
IUPAC Name1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride
SMILESO=C(F)C1=NC=C=CC=C1
InChIInChI=1S/C7H4FNO/c8-7(10)6-4-2-1-3-5-9-6/h1-2,4-5H
InChIKeyQAWCNKVTABKLCU-UHFFFAOYSA-N
XLogP1.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.11
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride?
The IUPAC name of 1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride (CID 123235140) is 1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride.
What is the SMILES notation for 1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride?
The canonical SMILES for 1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride is O=C(F)C1=NC=C=CC=C1.
What is the InChIKey of 1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride?
The InChIKey is QAWCNKVTABKLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNO/c8-7(10)6-4-2-1-3-5-9-6/h1-2,4-5H.
What are the key properties of 1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride?
1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride has a molecular weight of 137.11 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azacyclohepta-1,3,5,6-tetraene-2-carbonyl fluoride is sourced from PubChem (CID 123235140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).