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

C14H13FN2O3 — CID 99825240

IUPAC1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
SMILESCc1ccc(F)cc1Cn1cc([N+](=O)[O-])cc(C)c1=O
InChIInChI=1S/C14H13FN2O3/c1-9-3-4-12(15)6-11(9)7-16-8-13(17(19)20)5-10(2)14(16)18/h3-6,8H,7H2,1-2H3
InChIKeyPCLLZHWAYBMKIP-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.56
Rot. Bonds3

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

1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one (PubChem CID 99825240) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
PubChem CID99825240
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
SMILESCc1ccc(F)cc1Cn1cc([N+](=O)[O-])cc(C)c1=O
InChIInChI=1S/C14H13FN2O3/c1-9-3-4-12(15)6-11(9)7-16-8-13(17(19)20)5-10(2)14(16)18/h3-6,8H,7H2,1-2H3
InChIKeyPCLLZHWAYBMKIP-UHFFFAOYSA-N
XLogP2.56
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.56
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-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 84570353
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 84570882
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
CID 105375371
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
1-ethyl-3-[(5-fluoro-2-methylphenyl)methyl]imidazol-2-one
CID 105375362
2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile
CID 103792117
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570884
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
N-(2,5-dimethylphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572317

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one (CID 99825240) is 1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one is Cc1ccc(F)cc1Cn1cc([N+](=O)[O-])cc(C)c1=O.
What is the InChIKey of 1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one?
The InChIKey is PCLLZHWAYBMKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-9-3-4-12(15)6-11(9)7-16-8-13(17(19)20)5-10(2)14(16)18/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one?
1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one has a molecular weight of 276.27 g/mol, XLogP of 2.56, 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-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 99825240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).