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

C9H8FNO4 — CID 117303485

IUPAC1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
SMILESCOc1c(F)cc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C9H8FNO4/c1-5(12)7-3-6(11(13)14)4-8(10)9(7)15-2/h3-4H,1-2H3
InChIKeyQENLYWXTICEGFV-UHFFFAOYSA-N
MW213.16 g/mol
LogP1.95
Rot. Bonds3

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

1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone (PubChem CID 117303485) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is 1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
PubChem CID117303485
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
SMILESCOc1c(F)cc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C9H8FNO4/c1-5(12)7-3-6(11(13)14)4-8(10)9(7)15-2/h3-4H,1-2H3
InChIKeyQENLYWXTICEGFV-UHFFFAOYSA-N
XLogP1.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 51.95
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

1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone
CID 117357062
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
1-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]ethanone
CID 84669284
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclopentane-1-carboxylic acid
CID 117455172
1-(3-fluoro-2-methoxy-5-nitrophenyl)propan-2-ol
CID 117329841
2-(3-fluoro-2-methoxy-5-nitrophenyl)propan-1-ol
CID 117329910
2-(3-fluoro-2-methoxy-5-nitrophenyl)-2-methylpropan-1-ol
CID 117359252
3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
CID 117398663
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
1-[3-fluoro-2-methoxy-5-(methoxymethyl)phenyl]ethanone
CID 83885726

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone?
The IUPAC name of 1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone (CID 117303485) is 1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone is COc1c(F)cc([N+](=O)[O-])cc1C(C)=O.
What is the InChIKey of 1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone?
The InChIKey is QENLYWXTICEGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c1-5(12)7-3-6(11(13)14)4-8(10)9(7)15-2/h3-4H,1-2H3.
What are the key properties of 1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone?
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone has a molecular weight of 213.16 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone is sourced from PubChem (CID 117303485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).