6-acetyl-3-fluoro-2-nitrobenzonitrile

C9H5FN2O3 — CID 131283565

IUPAC6-acetyl-3-fluoro-2-nitrobenzonitrile
SMILESCC(=O)c1ccc(F)c([N+](=O)[O-])c1C#N
InChIInChI=1S/C9H5FN2O3/c1-5(13)6-2-3-8(10)9(12(14)15)7(6)4-11/h2-3H,1H3
InChIKeyROOOCLJSFPLKAI-UHFFFAOYSA-N
MW208.15 g/mol
LogP1.81
Rot. Bonds2

About 6-acetyl-3-fluoro-2-nitrobenzonitrile

6-acetyl-3-fluoro-2-nitrobenzonitrile (PubChem CID 131283565) has the molecular formula C9H5FN2O3 and a molecular weight of 208.15 g/mol. Its IUPAC name is 6-acetyl-3-fluoro-2-nitrobenzonitrile.

Molecular Properties

Compound Name6-acetyl-3-fluoro-2-nitrobenzonitrile
PubChem CID131283565
Molecular FormulaC9H5FN2O3
Molecular Weight208.15 g/mol
Exact Mass208.03
IUPAC Name6-acetyl-3-fluoro-2-nitrobenzonitrile
SMILESCC(=O)c1ccc(F)c([N+](=O)[O-])c1C#N
InChIInChI=1S/C9H5FN2O3/c1-5(13)6-2-3-8(10)9(12(14)15)7(6)4-11/h2-3H,1H3
InChIKeyROOOCLJSFPLKAI-UHFFFAOYSA-N
XLogP1.81
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 51.81
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

6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
3-acetyl-6-iodo-2-nitrobenzonitrile
CID 131305969
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
3-acetyl-6-fluoro-2-nitrobenzaldehyde
CID 171014526
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-fluoro-2-nitrobenzonitrile?
The IUPAC name of 6-acetyl-3-fluoro-2-nitrobenzonitrile (CID 131283565) is 6-acetyl-3-fluoro-2-nitrobenzonitrile.
What is the SMILES notation for 6-acetyl-3-fluoro-2-nitrobenzonitrile?
The canonical SMILES for 6-acetyl-3-fluoro-2-nitrobenzonitrile is CC(=O)c1ccc(F)c([N+](=O)[O-])c1C#N.
What is the InChIKey of 6-acetyl-3-fluoro-2-nitrobenzonitrile?
The InChIKey is ROOOCLJSFPLKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O3/c1-5(13)6-2-3-8(10)9(12(14)15)7(6)4-11/h2-3H,1H3.
What are the key properties of 6-acetyl-3-fluoro-2-nitrobenzonitrile?
6-acetyl-3-fluoro-2-nitrobenzonitrile has a molecular weight of 208.15 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-fluoro-2-nitrobenzonitrile is sourced from PubChem (CID 131283565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).