6-acetyl-3-fluoro-2-formylbenzonitrile

C10H6FNO2 — CID 171015997

IUPAC6-acetyl-3-fluoro-2-formylbenzonitrile
SMILESCC(=O)c1ccc(F)c(C=O)c1C#N
InChIInChI=1S/C10H6FNO2/c1-6(14)7-2-3-10(11)9(5-13)8(7)4-12/h2-3,5H,1H3
InChIKeyFOQWUMQPVYCJQY-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.71
Rot. Bonds2

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

6-acetyl-3-fluoro-2-formylbenzonitrile (PubChem CID 171015997) has the molecular formula C10H6FNO2 and a molecular weight of 191.16 g/mol. Its IUPAC name is 6-acetyl-3-fluoro-2-formylbenzonitrile.

Molecular Properties

Compound Name6-acetyl-3-fluoro-2-formylbenzonitrile
PubChem CID171015997
Molecular FormulaC10H6FNO2
Molecular Weight191.16 g/mol
Exact Mass191.04
IUPAC Name6-acetyl-3-fluoro-2-formylbenzonitrile
SMILESCC(=O)c1ccc(F)c(C=O)c1C#N
InChIInChI=1S/C10H6FNO2/c1-6(14)7-2-3-10(11)9(5-13)8(7)4-12/h2-3,5H,1H3
InChIKeyFOQWUMQPVYCJQY-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

6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
CID 171012559
3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
CID 171008591
3-acetyl-2-bromo-6-fluorobenzaldehyde
CID 171001660
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565
2-acetyl-6-fluoro-3-formylbenzonitrile
CID 171017089
6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
3-acetyl-6-fluoro-2-nitrobenzaldehyde
CID 171014526
2-acetyl-4-fluoro-6-formylbenzonitrile
CID 171031151
6-acetyl-3-hydroxy-2-methylbenzonitrile
CID 171020267
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-fluoro-2-formylbenzonitrile?
The IUPAC name of 6-acetyl-3-fluoro-2-formylbenzonitrile (CID 171015997) is 6-acetyl-3-fluoro-2-formylbenzonitrile.
What is the SMILES notation for 6-acetyl-3-fluoro-2-formylbenzonitrile?
The canonical SMILES for 6-acetyl-3-fluoro-2-formylbenzonitrile is CC(=O)c1ccc(F)c(C=O)c1C#N.
What is the InChIKey of 6-acetyl-3-fluoro-2-formylbenzonitrile?
The InChIKey is FOQWUMQPVYCJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO2/c1-6(14)7-2-3-10(11)9(5-13)8(7)4-12/h2-3,5H,1H3.
What are the key properties of 6-acetyl-3-fluoro-2-formylbenzonitrile?
6-acetyl-3-fluoro-2-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 6-acetyl-3-fluoro-2-formylbenzonitrile is sourced from PubChem (CID 171015997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).