2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile

C14H17NO3 — CID 116923746

IUPAC2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1c(C)cc(OC)cc1OC
InChIInChI=1S/C14H17NO3/c1-5-10(8-15)14(16)13-9(2)6-11(17-3)7-12(13)18-4/h6-7,10H,5H2,1-4H3
InChIKeyBPDLMHBCYCVMAR-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.74
Rot. Bonds5

About 2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile

2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile (PubChem CID 116923746) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile
PubChem CID116923746
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1c(C)cc(OC)cc1OC
InChIInChI=1S/C14H17NO3/c1-5-10(8-15)14(16)13-9(2)6-11(17-3)7-12(13)18-4/h6-7,10H,5H2,1-4H3
InChIKeyBPDLMHBCYCVMAR-UHFFFAOYSA-N
XLogP2.74
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.74
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-(2,4,5-trimethoxybenzoyl)butanenitrile
CID 43670546
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile
CID 116862133
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
CID 116923745
2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile
CID 42638797
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
3-(2,4-dimethoxy-6-methylbenzoyl)oxetane-3-carbonitrile
CID 116922317
2-cyano-N-(4-methoxy-2,5-dimethylphenyl)-N-methylbutanamide
CID 115188213

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile?
The IUPAC name of 2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile (CID 116923746) is 2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile.
What is the SMILES notation for 2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile?
The canonical SMILES for 2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile is CCC(C#N)C(=O)c1c(C)cc(OC)cc1OC.
What is the InChIKey of 2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile?
The InChIKey is BPDLMHBCYCVMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-5-10(8-15)14(16)13-9(2)6-11(17-3)7-12(13)18-4/h6-7,10H,5H2,1-4H3.
What are the key properties of 2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile?
2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile has a molecular weight of 247.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile is sourced from PubChem (CID 116923746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).