2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile

C11H8FNO2 — CID 70567374

IUPAC2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile
SMILESCC(=O)C(C#N)=C(O)c1ccccc1F
InChIInChI=1S/C11H8FNO2/c1-7(14)9(6-13)11(15)8-4-2-3-5-10(8)12/h2-5,15H,1H3
InChIKeyJQLNGDXKCGGGNH-UHFFFAOYSA-N
MW205.19 g/mol
LogP2.21
Rot. Bonds2

About 2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile

2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile (PubChem CID 70567374) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile
PubChem CID70567374
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile
SMILESCC(=O)C(C#N)=C(O)c1ccccc1F
InChIInChI=1S/C11H8FNO2/c1-7(14)9(6-13)11(15)8-4-2-3-5-10(8)12/h2-5,15H,1H3
InChIKeyJQLNGDXKCGGGNH-UHFFFAOYSA-N
XLogP2.21
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-fluorobenzoic acid
CID 91182768
2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile
CID 91181547
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
(2Z)-2-[amino-(2-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988769
2-fluorobenzoic acid;oxalic acid;hydrate
CID 172785033
2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid
CID 142708009
(2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile
CID 155462415
3-(2-fluorophenyl)but-2-enenitrile
CID 76913879
(E)-3-(2-fluorophenyl)but-2-enoic acid
CID 28791499
2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 67899653
(2-fluorophenyl)-(2,4,5-trifluorophenyl)methanone
CID 103301189
2-fluoro-N-methylbenzamide;hydrate
CID 141303255

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile?
The IUPAC name of 2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile (CID 70567374) is 2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile.
What is the SMILES notation for 2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile?
The canonical SMILES for 2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile is CC(=O)C(C#N)=C(O)c1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile?
The InChIKey is JQLNGDXKCGGGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2/c1-7(14)9(6-13)11(15)8-4-2-3-5-10(8)12/h2-5,15H,1H3.
What are the key properties of 2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile?
2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile has a molecular weight of 205.19 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile is sourced from PubChem (CID 70567374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).