1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone

C9H8FNO3 — CID 131091224

IUPAC1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C9H8FNO3/c1-5-3-7(11(13)14)4-8(6(2)12)9(5)10/h3-4H,1-2H3
InChIKeyMVWSWWKIDUCNKZ-UHFFFAOYSA-N
MW197.16 g/mol
LogP2.24
Rot. Bonds2

About 1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone

1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone (PubChem CID 131091224) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
PubChem CID131091224
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C9H8FNO3/c1-5-3-7(11(13)14)4-8(6(2)12)9(5)10/h3-4H,1-2H3
InChIKeyMVWSWWKIDUCNKZ-UHFFFAOYSA-N
XLogP2.24
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2-fluoro-N,N,3-trimethyl-5-nitrobenzamide
CID 103297077
N-ethyl-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297115
2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
CID 103297655
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
N-(3-aminophenyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297780
2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 103297123
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296985
N-(2-amino-2-oxoethoxy)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297660

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone?
The IUPAC name of 1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone (CID 131091224) is 1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone is CC(=O)c1cc([N+](=O)[O-])cc(C)c1F.
What is the InChIKey of 1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone?
The InChIKey is MVWSWWKIDUCNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-5-3-7(11(13)14)4-8(6(2)12)9(5)10/h3-4H,1-2H3.
What are the key properties of 1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone?
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone has a molecular weight of 197.16 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone is sourced from PubChem (CID 131091224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).