1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one

C13H11FN2O3 — CID 99825201

IUPAC1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
SMILESCc1ccc(F)cc1Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O3/c1-9-2-3-11(14)6-10(9)7-15-5-4-13(17)12(8-15)16(18)19/h2-6,8H,7H2,1H3
InChIKeyGYYNRHZAJGBXQP-UHFFFAOYSA-N
MW262.24 g/mol
LogP2.25
Rot. Bonds3

About 1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one

1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one (PubChem CID 99825201) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
PubChem CID99825201
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
SMILESCc1ccc(F)cc1Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O3/c1-9-2-3-11(14)6-10(9)7-15-5-4-13(17)12(8-15)16(18)19/h2-6,8H,7H2,1H3
InChIKeyGYYNRHZAJGBXQP-UHFFFAOYSA-N
XLogP2.25
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 99825240
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 105372607
1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
CID 105375371
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66405526
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
CID 79109027
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109513
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66399693
1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one
CID 71970701
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 105372657
3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 105371796
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 105375157
N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 115967957

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one (CID 99825201) is 1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one is Cc1ccc(F)cc1Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one?
The InChIKey is GYYNRHZAJGBXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-9-2-3-11(14)6-10(9)7-15-5-4-13(17)12(8-15)16(18)19/h2-6,8H,7H2,1H3.
What are the key properties of 1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one?
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one has a molecular weight of 262.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one is sourced from PubChem (CID 99825201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).