2-(2,5-dimethoxybenzoyl)pentanenitrile

C14H17NO3 — CID 79405162

IUPAC2-(2,5-dimethoxybenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H17NO3/c1-4-5-10(9-15)14(16)12-8-11(17-2)6-7-13(12)18-3/h6-8,10H,4-5H2,1-3H3
InChIKeyYCDAKPYZUXSFJN-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.83
Rot. Bonds6

About 2-(2,5-dimethoxybenzoyl)pentanenitrile

2-(2,5-dimethoxybenzoyl)pentanenitrile (PubChem CID 79405162) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(2,5-dimethoxybenzoyl)pentanenitrile.

Molecular Properties

Compound Name2-(2,5-dimethoxybenzoyl)pentanenitrile
PubChem CID79405162
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(2,5-dimethoxybenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H17NO3/c1-4-5-10(9-15)14(16)12-8-11(17-2)6-7-13(12)18-3/h6-8,10H,4-5H2,1-3H3
InChIKeyYCDAKPYZUXSFJN-UHFFFAOYSA-N
XLogP2.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-5-methoxybenzoyl)pentanenitrile
CID 79405698
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
CID 82254816
1-(2,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707667
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
2-(2,4,5-trimethoxybenzoyl)butanenitrile
CID 43670546
N-(1-cyanopropan-2-yl)-2,5-dimethoxy-N-methylbenzamide
CID 63224778
2-cyano-N-(2,5-dimethoxyphenyl)-N-methylbutanamide
CID 115188196
2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307671
4-amino-5-(2,5-dimethoxyphenyl)-5-oxopentanoic acid
CID 82348759

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxybenzoyl)pentanenitrile?
The IUPAC name of 2-(2,5-dimethoxybenzoyl)pentanenitrile (CID 79405162) is 2-(2,5-dimethoxybenzoyl)pentanenitrile.
What is the SMILES notation for 2-(2,5-dimethoxybenzoyl)pentanenitrile?
The canonical SMILES for 2-(2,5-dimethoxybenzoyl)pentanenitrile is CCCC(C#N)C(=O)c1cc(OC)ccc1OC.
What is the InChIKey of 2-(2,5-dimethoxybenzoyl)pentanenitrile?
The InChIKey is YCDAKPYZUXSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-5-10(9-15)14(16)12-8-11(17-2)6-7-13(12)18-3/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 2-(2,5-dimethoxybenzoyl)pentanenitrile?
2-(2,5-dimethoxybenzoyl)pentanenitrile has a molecular weight of 247.29 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxybenzoyl)pentanenitrile is sourced from PubChem (CID 79405162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).