2-(3-chlorobenzoyl)pentanenitrile

C12H12ClNO — CID 79405586

IUPAC2-(3-chlorobenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H12ClNO/c1-2-4-10(8-14)12(15)9-5-3-6-11(13)7-9/h3,5-7,10H,2,4H2,1H3
InChIKeyQAOMRAMFZZXDJQ-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.46
Rot. Bonds4

About 2-(3-chlorobenzoyl)pentanenitrile

2-(3-chlorobenzoyl)pentanenitrile (PubChem CID 79405586) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(3-chlorobenzoyl)pentanenitrile.

Molecular Properties

Compound Name2-(3-chlorobenzoyl)pentanenitrile
PubChem CID79405586
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-(3-chlorobenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H12ClNO/c1-2-4-10(8-14)12(15)9-5-3-6-11(13)7-9/h3,5-7,10H,2,4H2,1H3
InChIKeyQAOMRAMFZZXDJQ-UHFFFAOYSA-N
XLogP3.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-chlorobenzoyl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268
2-(3-chloro-4-fluorobenzoyl)pentanenitrile
CID 82875503
1-(3-chlorophenyl)-2-hydroxypentan-1-one
CID 67470935
2-(tert-butylamino)-1-(3-chlorophenyl)pentan-1-one
CID 3029724
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573
2-(3-methylbenzoyl)butanenitrile
CID 15416392
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
2-(3-bromo-5-methylbenzoyl)pentanenitrile
CID 104853055
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050758
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorobenzoyl)pentanenitrile?
The IUPAC name of 2-(3-chlorobenzoyl)pentanenitrile (CID 79405586) is 2-(3-chlorobenzoyl)pentanenitrile.
What is the SMILES notation for 2-(3-chlorobenzoyl)pentanenitrile?
The canonical SMILES for 2-(3-chlorobenzoyl)pentanenitrile is CCCC(C#N)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorobenzoyl)pentanenitrile?
The InChIKey is QAOMRAMFZZXDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-2-4-10(8-14)12(15)9-5-3-6-11(13)7-9/h3,5-7,10H,2,4H2,1H3.
What are the key properties of 2-(3-chlorobenzoyl)pentanenitrile?
2-(3-chlorobenzoyl)pentanenitrile has a molecular weight of 221.69 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobenzoyl)pentanenitrile is sourced from PubChem (CID 79405586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).