2-(3,4-dichlorobenzoyl)pentanenitrile

C12H11Cl2NO — CID 79405268

IUPAC2-(3,4-dichlorobenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO/c1-2-3-9(7-15)12(16)8-4-5-10(13)11(14)6-8/h4-6,9H,2-3H2,1H3
InChIKeyMIFCTAJUMDYTMV-UHFFFAOYSA-N
MW256.13 g/mol
LogP4.12
Rot. Bonds4

About 2-(3,4-dichlorobenzoyl)pentanenitrile

2-(3,4-dichlorobenzoyl)pentanenitrile (PubChem CID 79405268) has the molecular formula C12H11Cl2NO and a molecular weight of 256.13 g/mol. Its IUPAC name is 2-(3,4-dichlorobenzoyl)pentanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorobenzoyl)pentanenitrile
PubChem CID79405268
Molecular FormulaC12H11Cl2NO
Molecular Weight256.13 g/mol
Exact Mass255.02
IUPAC Name2-(3,4-dichlorobenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO/c1-2-3-9(7-15)12(16)8-4-5-10(13)11(14)6-8/h4-6,9H,2-3H2,1H3
InChIKeyMIFCTAJUMDYTMV-UHFFFAOYSA-N
XLogP4.12
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 54.12
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-chloro-4-fluorobenzoyl)pentanenitrile
CID 82875503
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
(2R)-1-(3,4-dichlorophenyl)-2-(diethylaminomethyl)pentan-1-one
CID 129389098
2-amino-1-(3,4-dichlorophenyl)hexan-1-one
CID 116556832
2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile
CID 82771599
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
2-(3-bromo-5-methylbenzoyl)pentanenitrile
CID 104853055
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
1-(3,4-dichlorophenyl)-2-(propylamino)propan-1-one
CID 82100707
1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one
CID 11566487

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorobenzoyl)pentanenitrile?
The IUPAC name of 2-(3,4-dichlorobenzoyl)pentanenitrile (CID 79405268) is 2-(3,4-dichlorobenzoyl)pentanenitrile.
What is the SMILES notation for 2-(3,4-dichlorobenzoyl)pentanenitrile?
The canonical SMILES for 2-(3,4-dichlorobenzoyl)pentanenitrile is CCCC(C#N)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorobenzoyl)pentanenitrile?
The InChIKey is MIFCTAJUMDYTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO/c1-2-3-9(7-15)12(16)8-4-5-10(13)11(14)6-8/h4-6,9H,2-3H2,1H3.
What are the key properties of 2-(3,4-dichlorobenzoyl)pentanenitrile?
2-(3,4-dichlorobenzoyl)pentanenitrile has a molecular weight of 256.13 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorobenzoyl)pentanenitrile is sourced from PubChem (CID 79405268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).