2-(3-chloro-4-fluorobenzoyl)pentanenitrile

C12H11ClFNO — CID 82875503

IUPAC2-(3-chloro-4-fluorobenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFNO/c1-2-3-9(7-15)12(16)8-4-5-11(14)10(13)6-8/h4-6,9H,2-3H2,1H3
InChIKeyNSWIPONFNGEVRE-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.60
Rot. Bonds4

About 2-(3-chloro-4-fluorobenzoyl)pentanenitrile

2-(3-chloro-4-fluorobenzoyl)pentanenitrile (PubChem CID 82875503) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorobenzoyl)pentanenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluorobenzoyl)pentanenitrile
PubChem CID82875503
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name2-(3-chloro-4-fluorobenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFNO/c1-2-3-9(7-15)12(16)8-4-5-11(14)10(13)6-8/h4-6,9H,2-3H2,1H3
InChIKeyNSWIPONFNGEVRE-UHFFFAOYSA-N
XLogP3.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile
CID 82771599
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
1-(3-chloro-4-fluorophenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826787
2-(3-bromo-5-methylbenzoyl)pentanenitrile
CID 104853055
(2Z)-2-[chloro-(3-chloro-4-fluorophenyl)methylidene]pentanenitrile
CID 82879775
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorobenzoyl)pentanenitrile?
The IUPAC name of 2-(3-chloro-4-fluorobenzoyl)pentanenitrile (CID 82875503) is 2-(3-chloro-4-fluorobenzoyl)pentanenitrile.
What is the SMILES notation for 2-(3-chloro-4-fluorobenzoyl)pentanenitrile?
The canonical SMILES for 2-(3-chloro-4-fluorobenzoyl)pentanenitrile is CCCC(C#N)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorobenzoyl)pentanenitrile?
The InChIKey is NSWIPONFNGEVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-2-3-9(7-15)12(16)8-4-5-11(14)10(13)6-8/h4-6,9H,2-3H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorobenzoyl)pentanenitrile?
2-(3-chloro-4-fluorobenzoyl)pentanenitrile has a molecular weight of 239.68 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorobenzoyl)pentanenitrile is sourced from PubChem (CID 82875503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).