2-(3,5-dichlorobenzoyl)butanenitrile

C11H9Cl2NO — CID 43670573

IUPAC2-(3,5-dichlorobenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H9Cl2NO/c1-2-7(6-14)11(15)8-3-9(12)5-10(13)4-8/h3-5,7H,2H2,1H3
InChIKeyBFYWWADFQVDMSB-UHFFFAOYSA-N
MW242.10 g/mol
LogP3.73
Rot. Bonds3

About 2-(3,5-dichlorobenzoyl)butanenitrile

2-(3,5-dichlorobenzoyl)butanenitrile (PubChem CID 43670573) has the molecular formula C11H9Cl2NO and a molecular weight of 242.10 g/mol. Its IUPAC name is 2-(3,5-dichlorobenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(3,5-dichlorobenzoyl)butanenitrile
PubChem CID43670573
Molecular FormulaC11H9Cl2NO
Molecular Weight242.10 g/mol
Exact Mass241.01
IUPAC Name2-(3,5-dichlorobenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H9Cl2NO/c1-2-7(6-14)11(15)8-3-9(12)5-10(13)4-8/h3-5,7H,2H2,1H3
InChIKeyBFYWWADFQVDMSB-UHFFFAOYSA-N
XLogP3.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.10
LogP ≤ 53.73
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-(pyridine-4-carbonyl)butanenitrile
CID 43670500
2-(3-methylbenzoyl)butanenitrile
CID 15416392
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
2-(4-phenylbenzoyl)butanenitrile
CID 116923686
3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile
CID 107955073
2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
CID 116923679
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
CID 116923667
2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
CID 43670549
2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile
CID 116923760
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorobenzoyl)butanenitrile?
The IUPAC name of 2-(3,5-dichlorobenzoyl)butanenitrile (CID 43670573) is 2-(3,5-dichlorobenzoyl)butanenitrile.
What is the SMILES notation for 2-(3,5-dichlorobenzoyl)butanenitrile?
The canonical SMILES for 2-(3,5-dichlorobenzoyl)butanenitrile is CCC(C#N)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorobenzoyl)butanenitrile?
The InChIKey is BFYWWADFQVDMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO/c1-2-7(6-14)11(15)8-3-9(12)5-10(13)4-8/h3-5,7H,2H2,1H3.
What are the key properties of 2-(3,5-dichlorobenzoyl)butanenitrile?
2-(3,5-dichlorobenzoyl)butanenitrile has a molecular weight of 242.10 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorobenzoyl)butanenitrile is sourced from PubChem (CID 43670573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).