1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one

C13H13FN2O — CID 142246774

IUPAC1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one
SMILESCc1ccc(=O)n(C2=CCC=C(N)C(F)=C2)c1
InChIInChI=1S/C13H13FN2O/c1-9-5-6-13(17)16(8-9)10-3-2-4-12(15)11(14)7-10/h3-8H,2,15H2,1H3
InChIKeySEMGIRUZPLUOPB-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.10
Rot. Bonds1

About 1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one

1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one (PubChem CID 142246774) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one.

Molecular Properties

Compound Name1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one
PubChem CID142246774
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one
SMILESCc1ccc(=O)n(C2=CCC=C(N)C(F)=C2)c1
InChIInChI=1S/C13H13FN2O/c1-9-5-6-13(17)16(8-9)10-3-2-4-12(15)11(14)7-10/h3-8H,2,15H2,1H3
InChIKeySEMGIRUZPLUOPB-UHFFFAOYSA-N
XLogP2.10
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 84314129
1-(2-Fluoroethyl)-5-methylpyridin-2-one
CID 84409535
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CID 89642068
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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one?
The IUPAC name of 1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one (CID 142246774) is 1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one.
What is the SMILES notation for 1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one?
The canonical SMILES for 1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one is Cc1ccc(=O)n(C2=CCC=C(N)C(F)=C2)c1.
What is the InChIKey of 1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one?
The InChIKey is SEMGIRUZPLUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-9-5-6-13(17)16(8-9)10-3-2-4-12(15)11(14)7-10/h3-8H,2,15H2,1H3.
What are the key properties of 1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one?
1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one has a molecular weight of 232.26 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one is sourced from PubChem (CID 142246774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).