2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione

C17H12FNO2 — CID 155411999

IUPAC2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione
SMILESCc1nc(CC2=CC(=O)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C17H12FNO2/c1-10-15(18)7-6-12(19-10)8-11-9-16(20)13-4-2-3-5-14(13)17(11)21/h2-7,9H,8H2,1H3
InChIKeyYHVCKBZOLXEMBW-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.08
Rot. Bonds2

About 2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione

2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione (PubChem CID 155411999) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione
PubChem CID155411999
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione
SMILESCc1nc(CC2=CC(=O)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C17H12FNO2/c1-10-15(18)7-6-12(19-10)8-11-9-16(20)13-4-2-3-5-14(13)17(11)21/h2-7,9H,8H2,1H3
InChIKeyYHVCKBZOLXEMBW-UHFFFAOYSA-N
XLogP3.08
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-pyridin-3-ylmethyl-[1,4]naphthoquinone
CID 14277789
1-(3-(2-(6-Methylpyridin-2-yl)ethynyl)phenyl)ethanone
CID 18763228
2-Methyl-3-(pyridin-4-ylmethyl)naphthalene-1,4-dione
CID 60194811
1-(4-Fluorophenyl)-2-pyridin-2-ylethanone
CID 3616869
1(2H)-Naphthalenone, 3,4-dihydro-2-(2-pyridylmethylene)-
CID 5702960
(2,4-Dimethylquinolin-3-yl)-(4-fluorophenyl)methanone;hydrochloride
CID 16196799
8-(4-fluoroanilino)-6-methyl-3,4-dihydro-2H-phenanthridine-1,7,10-trione
CID 53376050
3-[2-(6-Acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile
CID 70684934
1-[(E)-2-(dimethylamino)vinyl]-3-(4-fluorophenyl)benzo[g]isoquinoline-5,10-dione
CID 72374935
2-(6-Fluoro-3-pyridinyl)naphthalene-1,4-dione
CID 162671177
(3E)-3-benzylidene-9-butyl-1,2,5,6,7,8-hexahydroacridin-4-one
CID 5467338
2-(Pyridin-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 26160

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione (CID 155411999) is 2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione is Cc1nc(CC2=CC(=O)c3ccccc3C2=O)ccc1F.
What is the InChIKey of 2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione?
The InChIKey is YHVCKBZOLXEMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2/c1-10-15(18)7-6-12(19-10)8-11-9-16(20)13-4-2-3-5-14(13)17(11)21/h2-7,9H,8H2,1H3.
What are the key properties of 2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione?
2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione has a molecular weight of 281.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione is sourced from PubChem (CID 155411999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).