2-(3-bromo-5-methylbenzoyl)pentanenitrile

C13H14BrNO — CID 104853055

IUPAC2-(3-bromo-5-methylbenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H14BrNO/c1-3-4-10(8-15)13(16)11-5-9(2)6-12(14)7-11/h5-7,10H,3-4H2,1-2H3
InChIKeyIKITVBNWNZTEGO-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.88
Rot. Bonds4

About 2-(3-bromo-5-methylbenzoyl)pentanenitrile

2-(3-bromo-5-methylbenzoyl)pentanenitrile (PubChem CID 104853055) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 2-(3-bromo-5-methylbenzoyl)pentanenitrile.

Molecular Properties

Compound Name2-(3-bromo-5-methylbenzoyl)pentanenitrile
PubChem CID104853055
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name2-(3-bromo-5-methylbenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H14BrNO/c1-3-4-10(8-15)13(16)11-5-9(2)6-12(14)7-11/h5-7,10H,3-4H2,1-2H3
InChIKeyIKITVBNWNZTEGO-UHFFFAOYSA-N
XLogP3.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.88
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-(2,4,6-trimethylbenzoyl)pentanenitrile
CID 79405591
2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile
CID 79990260
3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 104853026
2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268
3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 104853043
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
N-(2-bromo-5-methylphenyl)-2-cyanopentanamide
CID 82757658
2-(3-chloro-4-fluorobenzoyl)pentanenitrile
CID 82875503
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
N-(4-bromo-2-ethylphenyl)-2-cyanopentanamide
CID 81292095
2-(3-methylbenzoyl)butanenitrile
CID 15416392
2-(2-bromo-5-methoxybenzoyl)pentanenitrile
CID 79405698

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylbenzoyl)pentanenitrile?
The IUPAC name of 2-(3-bromo-5-methylbenzoyl)pentanenitrile (CID 104853055) is 2-(3-bromo-5-methylbenzoyl)pentanenitrile.
What is the SMILES notation for 2-(3-bromo-5-methylbenzoyl)pentanenitrile?
The canonical SMILES for 2-(3-bromo-5-methylbenzoyl)pentanenitrile is CCCC(C#N)C(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 2-(3-bromo-5-methylbenzoyl)pentanenitrile?
The InChIKey is IKITVBNWNZTEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-3-4-10(8-15)13(16)11-5-9(2)6-12(14)7-11/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 2-(3-bromo-5-methylbenzoyl)pentanenitrile?
2-(3-bromo-5-methylbenzoyl)pentanenitrile has a molecular weight of 280.17 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylbenzoyl)pentanenitrile is sourced from PubChem (CID 104853055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).