2-acetyl-6-fluoro-3-formylbenzonitrile

C10H6FNO2 — CID 171017089

IUPAC2-acetyl-6-fluoro-3-formylbenzonitrile
SMILESCC(=O)c1c(C=O)ccc(F)c1C#N
InChIInChI=1S/C10H6FNO2/c1-6(14)10-7(5-13)2-3-9(11)8(10)4-12/h2-3,5H,1H3
InChIKeyFFUJSVWXLCCTRA-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.71
Rot. Bonds2

About 2-acetyl-6-fluoro-3-formylbenzonitrile

2-acetyl-6-fluoro-3-formylbenzonitrile (PubChem CID 171017089) has the molecular formula C10H6FNO2 and a molecular weight of 191.16 g/mol. Its IUPAC name is 2-acetyl-6-fluoro-3-formylbenzonitrile.

Molecular Properties

Compound Name2-acetyl-6-fluoro-3-formylbenzonitrile
PubChem CID171017089
Molecular FormulaC10H6FNO2
Molecular Weight191.16 g/mol
Exact Mass191.04
IUPAC Name2-acetyl-6-fluoro-3-formylbenzonitrile
SMILESCC(=O)c1c(C=O)ccc(F)c1C#N
InChIInChI=1S/C10H6FNO2/c1-6(14)10-7(5-13)2-3-9(11)8(10)4-12/h2-3,5H,1H3
InChIKeyFFUJSVWXLCCTRA-UHFFFAOYSA-N
XLogP1.71
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-4-fluoro-3-(trifluoromethyl)benzaldehyde
CID 171015255
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
2-(2-cyano-3-fluoro-6-formylphenyl)-2-hydroxyacetic acid
CID 171017192
3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate
CID 134654383
2-acetyl-4-fluoro-6-formylbenzonitrile
CID 171031151
2-acetyl-3-fluoro-6-methoxybenzonitrile
CID 83410546
formyl fluoride;2,3,6-trifluorobenzonitrile
CID 174393196
2-fluoro-3,6-diformylbenzonitrile
CID 171011652
3-acetyl-2-fluoro-4-methylbenzaldehyde
CID 171010106
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-fluoro-3-formylbenzonitrile?
The IUPAC name of 2-acetyl-6-fluoro-3-formylbenzonitrile (CID 171017089) is 2-acetyl-6-fluoro-3-formylbenzonitrile.
What is the SMILES notation for 2-acetyl-6-fluoro-3-formylbenzonitrile?
The canonical SMILES for 2-acetyl-6-fluoro-3-formylbenzonitrile is CC(=O)c1c(C=O)ccc(F)c1C#N.
What is the InChIKey of 2-acetyl-6-fluoro-3-formylbenzonitrile?
The InChIKey is FFUJSVWXLCCTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO2/c1-6(14)10-7(5-13)2-3-9(11)8(10)4-12/h2-3,5H,1H3.
What are the key properties of 2-acetyl-6-fluoro-3-formylbenzonitrile?
2-acetyl-6-fluoro-3-formylbenzonitrile has a molecular weight of 191.16 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-fluoro-3-formylbenzonitrile is sourced from PubChem (CID 171017089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).