2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile

C11H8FNO — CID 130136976

IUPAC2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile
SMILESC=C(C)C(=O)c1cccc(F)c1C#N
InChIInChI=1S/C11H8FNO/c1-7(2)11(14)8-4-3-5-10(12)9(8)6-13/h3-5H,1H2,2H3
InChIKeyOZZHDYFQSQVKRX-UHFFFAOYSA-N
MW189.19 g/mol
LogP2.46
Rot. Bonds2

About 2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile

2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile (PubChem CID 130136976) has the molecular formula C11H8FNO and a molecular weight of 189.19 g/mol. Its IUPAC name is 2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile
PubChem CID130136976
Molecular FormulaC11H8FNO
Molecular Weight189.19 g/mol
Exact Mass189.06
IUPAC Name2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile
SMILESC=C(C)C(=O)c1cccc(F)c1C#N
InChIInChI=1S/C11H8FNO/c1-7(2)11(14)8-4-3-5-10(12)9(8)6-13/h3-5H,1H2,2H3
InChIKeyOZZHDYFQSQVKRX-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropanecarbonyl)-6-fluorobenzonitrile
CID 130136989
2-fluoro-6-(3-phenylpropanoyl)benzonitrile
CID 146010437
2-(1-amino-2-oxopropyl)-6-fluorobenzonitrile
CID 55296124
N-(2-cyano-3-fluorophenyl)-N-methylprop-2-enamide
CID 156784802
2-methyl-6-prop-1-en-2-ylbenzonitrile
CID 138509680
2-(4-acetylanilino)-6-fluorobenzonitrile
CID 15041456
2-chloro-N-(2-cyano-3-fluorophenyl)-3-fluorobenzamide
CID 79035734
3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid
CID 79519684
N-(2-cyano-3-fluorophenyl)propanamide
CID 43580352
1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one
CID 115780969
1-(2-fluoro-5-methylphenyl)-2-methylprop-2-en-1-one
CID 115781038
1-(2-bromo-3-methylphenyl)-2-methylprop-2-en-1-one
CID 107984545

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile?
The IUPAC name of 2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile (CID 130136976) is 2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile is C=C(C)C(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile?
The InChIKey is OZZHDYFQSQVKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO/c1-7(2)11(14)8-4-3-5-10(12)9(8)6-13/h3-5H,1H2,2H3.
What are the key properties of 2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile?
2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile has a molecular weight of 189.19 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile is sourced from PubChem (CID 130136976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).