5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one

C7H6FNO2 — CID 171365116

IUPAC5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESNc1ccc(=O)c(O)c(F)c1
InChIInChI=1S/C7H6FNO2/c8-5-3-4(9)1-2-6(10)7(5)11/h1-3H,9H2,(H,10,11)
InChIKeyDNJKMMKRSIIDPP-UHFFFAOYSA-N
MW155.13 g/mol
LogP0.47
Rot. Bonds

About 5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one

5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 171365116) has the molecular formula C7H6FNO2 and a molecular weight of 155.13 g/mol. Its IUPAC name is 5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID171365116
Molecular FormulaC7H6FNO2
Molecular Weight155.13 g/mol
Exact Mass155.04
IUPAC Name5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESNc1ccc(=O)c(O)c(F)c1
InChIInChI=1S/C7H6FNO2/c8-5-3-4(9)1-2-6(10)7(5)11/h1-3H,9H2,(H,10,11)
InChIKeyDNJKMMKRSIIDPP-UHFFFAOYSA-N
XLogP0.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 171365116) is 5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one is Nc1ccc(=O)c(O)c(F)c1.
What is the InChIKey of 5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is DNJKMMKRSIIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2/c8-5-3-4(9)1-2-6(10)7(5)11/h1-3H,9H2,(H,10,11).
What are the key properties of 5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one?
5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 155.13 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 171365116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).