2-acetyl-4-fluoro-6-formylbenzonitrile

C10H6FNO2 — CID 171031151

IUPAC2-acetyl-4-fluoro-6-formylbenzonitrile
SMILESCC(=O)c1cc(F)cc(C=O)c1C#N
InChIInChI=1S/C10H6FNO2/c1-6(14)9-3-8(11)2-7(5-13)10(9)4-12/h2-3,5H,1H3
InChIKeyINGPBTCTVKGBGZ-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.71
Rot. Bonds2

About 2-acetyl-4-fluoro-6-formylbenzonitrile

2-acetyl-4-fluoro-6-formylbenzonitrile (PubChem CID 171031151) has the molecular formula C10H6FNO2 and a molecular weight of 191.16 g/mol. Its IUPAC name is 2-acetyl-4-fluoro-6-formylbenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-fluoro-6-formylbenzonitrile
PubChem CID171031151
Molecular FormulaC10H6FNO2
Molecular Weight191.16 g/mol
Exact Mass191.04
IUPAC Name2-acetyl-4-fluoro-6-formylbenzonitrile
SMILESCC(=O)c1cc(F)cc(C=O)c1C#N
InChIInChI=1S/C10H6FNO2/c1-6(14)9-3-8(11)2-7(5-13)10(9)4-12/h2-3,5H,1H3
InChIKeyINGPBTCTVKGBGZ-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-6-fluoro-3-formylbenzonitrile
CID 171017089
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
2-acetyl-4-amino-6-fluorobenzonitrile
CID 171011168
2-acetyl-6-fluoro-4-iodobenzonitrile
CID 131536374
5-fluoro-3-formyl-2-hydroxybenzonitrile
CID 130063153
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
methyl 2-cyano-3-formyl-5-sulfanylbenzoate
CID 134647359
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
2-cyano-3-formyl-5-(trifluoromethyl)benzamide
CID 171011794
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-fluoro-6-formylbenzonitrile?
The IUPAC name of 2-acetyl-4-fluoro-6-formylbenzonitrile (CID 171031151) is 2-acetyl-4-fluoro-6-formylbenzonitrile.
What is the SMILES notation for 2-acetyl-4-fluoro-6-formylbenzonitrile?
The canonical SMILES for 2-acetyl-4-fluoro-6-formylbenzonitrile is CC(=O)c1cc(F)cc(C=O)c1C#N.
What is the InChIKey of 2-acetyl-4-fluoro-6-formylbenzonitrile?
The InChIKey is INGPBTCTVKGBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO2/c1-6(14)9-3-8(11)2-7(5-13)10(9)4-12/h2-3,5H,1H3.
What are the key properties of 2-acetyl-4-fluoro-6-formylbenzonitrile?
2-acetyl-4-fluoro-6-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-4-fluoro-6-formylbenzonitrile is sourced from PubChem (CID 171031151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).