2-fluoro-5-methylbenzoyl cyanide

C9H6FNO — CID 83808210

IUPAC2-fluoro-5-methylbenzoyl cyanide
SMILESCc1ccc(F)c(C(=O)C#N)c1
InChIInChI=1S/C9H6FNO/c1-6-2-3-8(10)7(4-6)9(12)5-11/h2-4H,1H3
InChIKeyMAERKVZVKIOZGL-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.84
Rot. Bonds1

About 2-fluoro-5-methylbenzoyl cyanide

2-fluoro-5-methylbenzoyl cyanide (PubChem CID 83808210) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 2-fluoro-5-methylbenzoyl cyanide.

Molecular Properties

Compound Name2-fluoro-5-methylbenzoyl cyanide
PubChem CID83808210
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name2-fluoro-5-methylbenzoyl cyanide
SMILESCc1ccc(F)c(C(=O)C#N)c1
InChIInChI=1S/C9H6FNO/c1-6-2-3-8(10)7(4-6)9(12)5-11/h2-4H,1H3
InChIKeyMAERKVZVKIOZGL-UHFFFAOYSA-N
XLogP1.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-fluoro-5-methylbenzoyl chloride
CID 143991429
2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)ethanone
CID 62961335
1-(2-fluoro-5-methylphenyl)-2-methylprop-2-en-1-one
CID 115781038
N-acetyl-2-fluoro-5-methylbenzamide
CID 62511698
2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
CID 62902249
N-(2-cyanobutan-2-yl)-2-fluoro-5-methylbenzamide
CID 62514306
1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456342
N-(1-cyanocycloheptyl)-2-fluoro-5-methylbenzamide
CID 62514137
N-[4-(cyanomethyl)phenyl]-2-fluoro-5-methylbenzamide
CID 62515692
(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methanone
CID 107475658
(2,5-difluorophenyl)-(2,5-dimethylphenyl)methanone
CID 43337442
2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile
CID 22308707

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylbenzoyl cyanide?
The IUPAC name of 2-fluoro-5-methylbenzoyl cyanide (CID 83808210) is 2-fluoro-5-methylbenzoyl cyanide.
What is the SMILES notation for 2-fluoro-5-methylbenzoyl cyanide?
The canonical SMILES for 2-fluoro-5-methylbenzoyl cyanide is Cc1ccc(F)c(C(=O)C#N)c1.
What is the InChIKey of 2-fluoro-5-methylbenzoyl cyanide?
The InChIKey is MAERKVZVKIOZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c1-6-2-3-8(10)7(4-6)9(12)5-11/h2-4H,1H3.
What are the key properties of 2-fluoro-5-methylbenzoyl cyanide?
2-fluoro-5-methylbenzoyl cyanide has a molecular weight of 163.15 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylbenzoyl cyanide is sourced from PubChem (CID 83808210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).