2-fluoro-5-formylbenzene-1,3-dicarbonitrile

C9H3FN2O — CID 154726103

IUPAC2-fluoro-5-formylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C=O)cc(C#N)c1F
InChIInChI=1S/C9H3FN2O/c10-9-7(3-11)1-6(5-13)2-8(9)4-12/h1-2,5H
InChIKeyXVIDWVXKCGOQTE-UHFFFAOYSA-N
MW174.13 g/mol
LogP1.38
Rot. Bonds1

About 2-fluoro-5-formylbenzene-1,3-dicarbonitrile

2-fluoro-5-formylbenzene-1,3-dicarbonitrile (PubChem CID 154726103) has the molecular formula C9H3FN2O and a molecular weight of 174.13 g/mol. Its IUPAC name is 2-fluoro-5-formylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-fluoro-5-formylbenzene-1,3-dicarbonitrile
PubChem CID154726103
Molecular FormulaC9H3FN2O
Molecular Weight174.13 g/mol
Exact Mass174.02
IUPAC Name2-fluoro-5-formylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C=O)cc(C#N)c1F
InChIInChI=1S/C9H3FN2O/c10-9-7(3-11)1-6(5-13)2-8(9)4-12/h1-2,5H
InChIKeyXVIDWVXKCGOQTE-UHFFFAOYSA-N
XLogP1.38
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.13
LogP ≤ 51.38
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

5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile
CID 86724189
5-formyl-2,3-bis(trifluoromethyl)benzonitrile
CID 134638670
2,4-difluoro-5-formyl-3-methylbenzonitrile
CID 139533736
2-amino-5-formylbenzonitrile
CID 15067194
3-acetyl-5-formyl-2-methylbenzonitrile
CID 171016082
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
2-(5-bromo-2-fluorophenoxy)-5-formylbenzonitrile
CID 114063362
2-(difluoromethyl)-3-fluoro-6-formylpyridine-4-carbonitrile
CID 130076245
6-(difluoromethyl)-3-fluoro-2-formylpyridine-4-carbonitrile
CID 118844899
2-(3-fluorophenoxy)-5-formylpyridine-3-carbonitrile
CID 146387471
(2-cyano-4-formylphenyl)boronic acid
CID 178013294
3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile
CID 121004994

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-formylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-fluoro-5-formylbenzene-1,3-dicarbonitrile (CID 154726103) is 2-fluoro-5-formylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-fluoro-5-formylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-fluoro-5-formylbenzene-1,3-dicarbonitrile is N#Cc1cc(C=O)cc(C#N)c1F.
What is the InChIKey of 2-fluoro-5-formylbenzene-1,3-dicarbonitrile?
The InChIKey is XVIDWVXKCGOQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3FN2O/c10-9-7(3-11)1-6(5-13)2-8(9)4-12/h1-2,5H.
What are the key properties of 2-fluoro-5-formylbenzene-1,3-dicarbonitrile?
2-fluoro-5-formylbenzene-1,3-dicarbonitrile has a molecular weight of 174.13 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-formylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 154726103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).